(1)M. Tsukada, N. Shima, S. Tsuneyuki, H. Kageshima, and T. Kondow, "Mechanism of electron attachment to van der Waals clusters: Application to carbon dioxide clusters", J. Chem. Phys. Vol.87, No.7, pp.3927-3933 (Oct. 1987).

(2)H. Kageshima and M. Tsukada, "Theory of the FIM image of phthalocyanine", Surf. Sci. Vol.236, No.3, pp.385-397 (Oct. 1990).

(3)M. Tsukada, K. Kobayashi, N. Isshiki, and H. Kageshima, "First-principles theory of scanning tunneling microscopy", Surf. Sci. Rep. Vol.13, No.8, pp.267-304 (1991, August).

(4)M. Tsukada, H. Kageshima, N. Isshiki, and K. Kobayashi, "Connected vacuum tail method and its application to scanning tunneling microscopy", Surf. Sci. Vol.266, No.1-3, pp.253-258 (Apr. 15, 1992).

(5)N. Isshiki, H. Kageshima, K. Kobayashi, and M. Tsukada, "First-principles simulation of STM/STS of Si(100) reconstructed surfaces", Ultramicroscopy Vol.42-44, pp.109-114 (Jul. 1992).

(6)H. Kageshima and M. Tsukada, "Theory of scanning tunneling microscopy and spectroscopy on Si(100) reconstructed surfaces", Phys. Rev. B Vol.46, No.11, pp.6928-6937 (Sep. 15, 1992).

(7)M. Tsukada, K. Kobayashi, N. Isshiki, H. Kageshima, Toshihiro Uchiyama, S. Watanabe, and Tatsuo Schimizu, "Novel features of surface electronic structure revealed by the theoretical simulation of scanning tunneling microscopy/spectroscopy", Surf. Sci. Vol.287-288, pp.1004-1012 (May 10, 1993).

(8)M. Tsukada, K. Kobayashi, N. Isshiki, S. Watanabe, H. Kageshima, and Tatsuo Schimizu, "Quantum theory of scanning tunneling microscopy and spectroscopy and its application to surface electronic processes", J. Molecular Catalysis Vol.82, No.2-3, pp.253-263 (Jun. 29, 1993).

(9)Y. Ono, M. Tabe, and H. Kageshima, "Scanning- tunneling- microscopy observation of thermal oxide growth on Si(111) 7x7 surfaces", Phys. Rev. B Vol.48, No.19, pp.14291-14300 (Nov. 15, 1993).

(10)H. Kageshima, Y. Ono, M. Tabe, and T. Ohno, "Origin of dark regions in scanning tunneling microscopy images formed by thermal oxidation of Si(111) surface", Jpn. J. Appl. Phys. Vol.33, No.7A, pp.4070-4074 (Jul. 1994).

(11)H. Kageshima and M. Tabe, "Theoretical calculation of core level shifts for O/Si(111) surfaces", Surf. Sci. Vol.351, No.1-3, pp.53-63 (May 1, 1996).

(12)H. Kageshima, "Effect of oxygen termination on electronic states of silicon quantum slabs", Surf. Sci. Vol.357-358, No.1-3, pp.312-316 (Jun. 20, 1996).

(13)H. Kageshima and K. Shiraishi, "A method for calculating momentum matrix elements with pseudopotentials", Jpn. J. Appl. Phys. Vol.35, No.12A, pp.L1605-L1607 (Dec. 1, 1996).

(14)A. Taguchi and H. Kageshima, "Atomic configuration of oxygen negative-U center in GaAs", Mater. Sci. Forum Vol.258-263, pp.873-878 (1997).

(15)H. Kageshima and K. Shiraishi, "Microscopic mechanism for SiO2/Si interface passivation: Si=O double bond formation", Surf. Sci. Vol.380, No.1, pp.61-65 (May 1, 1997).

(16)H. Kageshima and K. Shiraishi, "Momentum matrix element calculation using pseudopotentials", Phys. Rev. B Vol.56, No.23, pp.14985-14992 (Dec. 15, 1997).

(17)A. Taguchi and H. Kageshima, "First principle investigations of the oxygen negative-U center in GaAs", Phys. Rev. B Vol.57, No.12, pp.R6779-R6782 (Mar. 15, 1998).

(18)T. Ito, K. Shiraishi, H. Kageshima, and Y. Y. Suzuki, "A theoretical investigation of the potential for inter-surface migration of Ga adatoms between GaAs(001) and (111)B surfaces", Jpn. J. Appl. Phys. Vol.37, No.5A, pp.L488-L491 (May 1, 1998).

(19)H. Kageshima and K. Shiraishi, "Silicon-kicking-out mechanism of initial oxide formation on hydrogen-terminated silicon (100) surfaces", Appl. Surf. Sci. Vol.130-132, pp.176-181 (Jun. 1998).

(20)K. Shiraishi, Y. Y. Suzuki, H. Kageshima, and T. Ito, "Theoretical investigation of inter-surface diffusion on non-planar GaAs surfaces", Appl. Surf. Sci. Vol.130-132, pp.431-435 (Jun. 1998).

(21)H. Kageshima and K. Shiraishi, "Theoretical study of the band offset at silicon-oxide/silicon interfaces with interfacial defects", Surf. Sci. Vol.407, No.1-3, pp.133-139 (Jun. 10, 1998).

(22)H. Kageshima and K. Shiraishi, "First-principles study of oxide growth on Si surfaces and at SiO2/Si interfaces", Phys. Rev. Lett. Vol.81, No.26, pp.5936-5939 (Dec. 28, 1998).

(23)E. Yamaguchi, K. Shiraishi, and H. Kageshima, "Level-Resonance Transition of Deep States Produced by Nitrogen Vacancies in Nitride Semiconductors", Phys. Stat. Sol. (b) Vol.211, No.1, pp.157-161 (Jan. 1999).

(24)K. Shiraishi, T. Ito, Y. Y. Suzuki, H. Kageshima, Kiyoshi Kanisawa, and H. Yamaguchi, "Microscopic Investigation of the Surface Phase Transition on GaAs(001) Surfaces", Surf. Sci. Vol.433-435, pp.382-386 (Aug. 2, 1999).

(25)A. Taguchi and H. Kageshima, "Diffusion and stability of oxygen in GaAs and AlAs", Phys. Rev. B Vol.60, No.8, pp.5383-5391 (Aug. 15, 1999).

(26)H. Kageshima and K. Shiraishi, "Relation between oxide growth direction and stress on silicon surfaces and at silicon-oxide/silicon interfaces", Surf. Sci. Vol.438, No.1-3, pp.102-106 (Sep. 10, 1999).

(27)H. Kageshima, K. Shiraishi, and M. Uematsu, "Universal Theory of Si Oxidation Rate and Importance of Interfacial Si Emission", Jpn. J. Appl. Phys. Vol.38, No.9AB, pp.L971-L974 (Sep. 15, 1999).

(28)K. Shiraishi, M. Nagase, S. Horiguchi, H. Kageshima, and M. Uematsu, "Designing of silicon effective quantum dots by using the oxidation-induced strain: A theoretical approach", Physica E Vol.7, No.3-4, pp.337-341 (May, 2000).

(29)H. Kageshima, K. Shiraishi, Hiroya Ikeda, Shigeaki Zaima, and Yukio Yasuda, "Selectivity rule for O adsorption position on dihydride Si(100) surfaces", Appl. Surf. Sci. Vol.159-160, pp.14-18 (Jun. 2000).

(30)H. Kageshima, A. Taguchi, and K. Wada, "Theoretical investigation of nitrogen-doping effect in vacancy aggregation processes in Si", Appl. Phys. Lett. Vol.76, No.25, pp.3718-3720 (Jun. 19, 2000).

(31)M. Uematsu, H. Kageshima, and K. Shiraishi, "Unified Simulation of Silicon Oxidation Based on the Interfacial Silicon Emission Model", Jpn. J. Appl. Phys. Vol.39, No.7B, pp.L699-L702 (Jul. 15, 2000).

(32)M. Uematsu, H. Kageshima, and K. Shiraishi, "Simulation of high-pressure oxidation of silicon based on the interfacial silicon emission model", Jpn. J. Appl. Phys. Vol.39, No.10A, pp.L952-L954 (Oct. 1, 2000).

(33)M. Uematsu, H. Kageshima, and K. Shiraishi, "Oxidation simulation of (111) and (100) silicon substrates based on the interfacial silicon emission model", Jpn. J. Appl. Phys. Vol.39, No.11B, pp.L1135-L1137 (Nov. 15, 2000).

(34)K. Shiraishi, H. Kageshima, and M. Uematsu, "Phenomenological Theory on Si Layer-by-Layer Oxidation with Small Interfacial Islands", Jpn. J. Appl. Phys. Vol.39, No.12B, pp.L1263-L1266 (Dec. 15, 2000).

(35)Y. Suwa, Jun Yamauchi, H. Kageshima, and S. Tsuneyuki, "First principles study of isotope effect in hydrogen-bonded K3H(SO4)2: I - stable structures", Mater. Sci. Engineer. B Vol.79, No.1, pp.31-44 (Jan. 4, 2001).

(36)S. Horiguchi, M. Nagase, K. Shiraishi, H. Kageshima, Y. Takahashi, and K. Murase, "Mechanism of potential profile formation in silicon single-electron transistors fabricated using pattern-dependent oxidation", Jpn. J. Appl. Phys. Vol.40, No.1AB, pp.L29-L32 (Jan. 15, 2001).

(37)Y. Suwa, Jun Yamauchi, H. Kageshima, and S. Tsuneyuki, "First principles study of isotope effect in hydrogen-bonded K3H(SO4)2: II - Zero-point oscillation effect", Mater. Sci. Engineer. B Vol.79, No.2, pp.98-112 (Jan. 22, 2001).

(38)M. Uematsu, H. Kageshima, and K. Shiraishi, "Simulation of wet oxidation of silicon based on the interfacial silicon emission model and comparison with dry oxidation", J. Appl. Phys. Vol.89, No.3, pp.1948-1953 (Feb. 1, 2001).

(39)M. Uematsu, H. Kageshima, and K. Shiraishi, "The Effect of Chlorine on Silicon Oxidation: Simulation based on the Interfacial Silicon Emission Model", Jpn. J. Appl. Phys. Vol.40, No.4A, pp.2217-2218 (Apr. 2001).

(40)M. Uematsu, H. Kageshima, and K. Shiraishi, "Oxidation Simulation of Heavily Phosphorus-Doped Silicon based on the Interfacial Silicon Emission Model", Jpn. J. Appl. Phys. Vol.40, No.9A, pp.5197-5200 (Sep. 2001).

(41)H. Kageshima, M. Uematsu, and K. Shiraishi, "Theory of Si thermal oxide growth rate taking account of interfacial Si emission effect", Microelectronics Engineering Vol.59, No.1-4, pp.301-309 (Nov. 2001).

(42)M. Uematsu, H. Kageshima, and K. Shiraishi, "Interfacial Silicon Emission in Dry Oxidation-the Effect of H and Cl", Jpn. J. Appl. Phys. Vol.41, No.4B, pp.2455-2458 (Apr. 2002).

(43)M. Uematsu, H. Kageshima, and K. Shiraishi, "Microscopic Mechanism of Thermal Silicon Oxide Growth", Comput. Mater. Sci. Vol.24, No.1-2, pp.229-234 (May 2002).

(44)D. J. Bottomley, H. Omi, Y. Kobayashi, M. Uematsu, H. Kageshima, and Toshio Ogino, "Origin of self-assembled step and terrace formation at the Si(001)-SiO2 interface", Phys. Rev. B Vol.66, No.3, pp.035301-1-5 (Jul. 15, 2002).

(45)T. Takahashi, S. Fukatsu, K. M. Itoh, M. Uematsu, A. Fujiwara, H. Kageshima, Y. Takahashi, and K. Shiraishi, "Self-diffusion of Si in thermally grown SiO2 under equilibrium conditions", J. Appl. Phys. Vol.93, No.6, pp.3674-3676 (Mar. 15, 2003).

(46)T. Akiyama and H. Kageshima, "Microscopic mechanism of interfacial reaction during Si oxidation", Appl. Surf. Sci. Vol.216, No.1-4, pp.270-274 (Jun. 30, 2003).

(47)T. Ito, K. Nakamura, Y. Kangawa, K. Shiraishi, A. Taguchi, and H. Kageshima, "Systematic theoretical investigations of miscibility in Si1-x-yGexCy thin films", Appl. Surf. Sci. Vol.216, No.1-4, pp.458-462 (Jun. 30, 2003).

(48)S. Fukatsu, T. Takahashi, K. M. Itoh, M. Uematsu, A. Fujiwara, H. Kageshima, Y. Takahashi, K. Shiraishi, and Ulrich Gösele, "Effect of the SiO2/Si interface on self-diffusion of Si in semiconductor-grade SiO2", Appl. Phys. Lett. Vol.83, No.19, pp.3897-3899 (Nov. 10, 2003).

(49)S. Fukatsu, T. Takahashi, K. M. Itoh, M. Uematsu, A. Fujiwara, H. Kageshima, Y. Takahashi, and K. Shiraishi, "The effect of partial pressure of oxygen on self-diffusion of Si in SiO2", Jpn. J. Appl. Phys. Vol.42, No.12B, pp.L1492 - L1494 (Dec. 15, 2003).

(50)H. Kageshima, A. Taguchi, and K. Wada, "Formation of stable N-V-O complex in Si", Physica B Vol.340-342, pp.626-629 (Dec. 31, 2003).

(51)M. Uematsu, H. Kageshima, Y. Takahashi, S. Fukatsu, K. M. Itoh, K. Shiraishi, and Ulrich Gösele, "Modeling of Si self-diffusion in SiO2 taking into account the effect of the Si/SiO2 interface and evidence of time-dependent diffusion", Appl. Phys. Lett. Vol.84, No.6, pp.876-878 (Feb. 9, 2004).

(52)M. Uematsu, H. Kageshima, K. Shiraishi, M. Nagase, S. Horiguchi, and Y. Takahashi, "Two-Dimensional Simulation of Pattern-Dependent Oxidation of Si Nano-structures on Silicon-on-Insulator Substrates", Sol. State Electron. Vol.48, No.6, pp.1073-1078 (Jun. 2004).

(53)M. Uematsu, H. Kageshima, Y. Takahashi, S. Fukatsu, K. M. Itoh, K. Shiraishi, and Ulrich Gösele, "Correlated diffusion of silicon and boron in thermally grown SiO2", Appl. Phys. Lett. Vol.85, No.2, pp.221-223 (Jul. 12, 2004).

(54)T. Ito, K. Tsutsumida, K. Nakamura, Y. Kangawa, K. Shiraishi, A. Taguchi, and H. Kageshima, "Systematic theoretical investigations of adsorption behavior on the GaAs(001)-c(4x4) surfaces", Appl. Surf. Sci. Vol.237, No.1-4, pp.194-199 (Oct. 15, 2004).

(55)T. Akiyama, H. Kageshima, and T. Ito, "First-principles Analyses of O2 Molecules around Ultrathin SiO2/Si(100) Interface", Jpn. J. Appl. Phys. Vol.43, No.11B, pp.7903-7908 (Nov. 2004).

(56)S. Fukatsu, K. M. Ito, M. Uematsu, H. Kageshima, Y. Takahashi, and K. Shiraishi, "The effect of the Si/SiO2 interface on silicon and boron diffusion in thermally grown SiO2", Jpn. J. Appl. Phys. Vol.43, No.11B, pp.7837-7842 (Nov. 2004).

(57)M. Uematsu, H. Kageshima, Y. Takahashi, S. Fukatsu, K. M. Ito, and K. Shiraishi, "Simulation of correlated diffusion of Si and B in thermally grown SiO2", J. Appl. Phys. Vol.96, No.10, pp.5513-5519 (Nov. 15, 2004).

(58)H. Kageshima, M. Uematsu, K. Akagi, S. Tsuneyuki, T. Akiyama, and K. Shiraishi, "Theoretical study of excess Si emitted from Si-oxide/Si interfaces", Jpn. J. Appl. Phys. Vol.43, No.12, pp.8223-8226 (Dec. 2004).

(59)T. Akiyama and H. Kageshima, "Reaction mechanisms of oxygen at SiO2/Si(100) interfaces", Surf. Sci. Lett. Vol.576, No.1-3, pp.L65-L70 (Feb. 10, 2005).

(60)A. Taguchi, H. Kageshima, and K. Wada, "First-principles investigations of nitrogen-doping effects on defect aggregation processes in Czochralski Si", J. Appl. Phys. Vol.97, No.5, pp.053514-1-5 (Mar. 1, 2005).

(61)M. Tsuda, H. Arai, M. Takahashi, H. Ohtsuka, Y. Sakurai, K. Sumitomo, and H. Kageshima, "Electrode performance of layered LiNi0.5Ti0.5O2 prepared by ion exchange", J. Power Sources Vol.144, No.1, pp.183-190 (Jun. 1, 2005).

(62)T. Akiyama, H. Kageshima, M. Uematsu, and T. Ito, "Theoretical investigation of oxygen diffusion in compressively strained high-density α-quartz", Jpn. J. Appl. Phys. Vol.44, No.10, pp.7427-7429 (Oct. 2005).

(63)M. Uematsu, H. Kageshima, and K. Shiraishi, "Effect of Nitrogen on Diffusion in Silicon Oxynitride", Jpn. J. Appl. Phys. Vol.44, No.11, pp.7756-7759 (Nov. 2005).

(64)K. Uchida, H. Kageshima, and H. Inokawa, "Charge Injection Effects in A Single Phenyldithiol Molecule", Jpn. J. Appl. Phys. Vol.44, No.12, pp.8759-8763 (Dec. 2005).

(65)K. Uchida, H. Kageshima, and H. Inokawa, "First-Principles Study of Field-Effect Doping in Nano-Scale Systems by the Enforced Fermi-Energy Difference Method", e-J. Surf. Sci. Nanotech. Vol.3, pp.453-456 (Dec. 2005).

(66)H. Kageshima, M. Uematsu, K. Akagi, S. Tsuneyuki, T. Akiyama, and K. Shiraishi, "Theoretical Study on Atomic Structures of Thermally Grown Silicon Oxide/Silicon Interfaces", e-J. Surf. Sci. Nanotech. Vol.4, pp.584-587 (Aug. 2006).

(67)H. Kageshima, M. Uematsu, K. Akagi, S. Tsuneyuki, T. Akiyama, and K. Shiraishi, "Transport mechanism of interfacial network forming atoms during silicon oxidation", Jpn. J. Appl. Phys. Vol.45, No.2A, pp.694-699 (Feb. 2006).

(68)H. Kageshima, M. Uematsu, K. Akagi, S. Tsuneyuki, T. Akiyama, and K. Shiraishi, "Mechanism of oxide deformation during silicon thermal oxidation", Physica B Vol.376-377, pp.407-410 (Apr. 1, 2006).

(69)S. Yabuuchi, E. Ohta, H. Kageshima, and A. Taguchi, "First-principles study of strain effects on Mn in Si", Physica B Vol.376-377, pp.672-676 (Apr. 1, 2006).

(70)A. Taguchi, H. Kageshima, and K. Wada, "Theoretical study for vacancy supersaturation during silicon crystal growth and nitrogen doping effects", Physica B Vol. 376-377, pp.130-132 (Apr. 1, 2006).

(71)T. Akiyama, K. Kawamoto, H. Kageshima, M. Uematsu, K. Nakamura, and T. Ito, "A First-principles Study of O2 Diffusion in Compressively Strained High-Density Silicon Oxides", Thin Solid Films Vol.508, No.1-2, pp.311-314 (Jun. 5, 2006).

(72)M. Uematsu, H. Kageshima, S. Fukatsu, K. M. Itoh, K. Shiraishi, M. Ohtani, and A. Oshiyama, "Enhanced Si and B Diffusion in Semiconductor-Grade SiO2 and the Effect of Strain on Diffusion", Thin Solid Films Vol.508, No.1-2, pp.270-275 (Jun. 5, 2006).

(73)K. Uchida, H. Kageshima, and H. Inokawa, "Quantum Effects in the Capacitance between a Pair of Thin and Slightly Separated SrTiO3 Slabs — A First-principles Study —", Phys. Rev. B Vol.74, No.3, pp.035408-1-6 (Jul. 2006).

(74)H. Omi, H. Kageshima, and M. Uematsu, "Scaling and universality of roughening in thermal oxidation of Si(001)", Phys. Rev. Lett. Vol.97, No.1, pp.016102-1-4 (Jul. 7, 2006).

(75)S. Hosoi, K. Nakajima, M. Suzuki, K. Kimura, Y. Shimizu, S. Fukatsu, K. M. Itoh, M. Uematsu, H. Kageshima, and K. Shiraishi, "Observation of Si emission during thermal oxidation of Si(001) with high-resolution RBS", Nucl. Instr. Meth. Phys Res. B Vol.249, pp.390-393 (Aug. 2006).

(76)H. Kageshima, M. Uematsu, T. Akiyama, and T. Ito, "Oxygen trap hypothesis in silicon oxide", Jpn. J. Appl. Phys. Vol.45, No.10A, pp.7672-7674 (Oct. 2006).

(77)H. Kageshima, A. Taguchi, and K. Wada, "Theoretical study of nitrogen-doping effects on void formation processes in silicon crystal growth", J. Appl. Phys. Vol.100, No.11, pp.113513-1-7 (Dec. 1, 2006).

(78)J.-F. Morizur, Y. Ono, H. Kageshima, H. Inokawa, and H. Yamaguchi, "Impact of space-energy correlation on variable range hopping in a transistor", Phys. Rev. Lett. Vol.98, No.16, pp.166601-1-4 (Apr. 10, 2007).

(79)H. Hibino, H. Kageshima, F. Maeda, M. Nagase, Yasuyuki Kobayashi, Y. Kobayashi, and H. Yamaguchi, "Thickness determination of graphene layers formed on SiC using low-energy electron microscopy", e-J. Surf. Sci. Nanotechnol. Vol.6, pp.107-110 (Apr. 2008).

(80)S. Yabuuchi, H. Kageshima, and E. Ohta, "First-principles study on uniaxial strain effects on manganese in silicon", Jpn. J. Appl. Phys. Vol.47, No.1, pp.26-30 (Jan. 2008).

(81)H. Hibino, H. Kageshima, F. Maeda, M. Nagase, Y. Kobayashi, and H. Yamaguchi, "Microscopic thickness determination of thin graphite films formed on SiC from quantized oscillation in reflectivity of low-energy electrons", Phys. Rev. B Vol.77, No.7, pp.075413-1-7 (Feb. 2008).

(82)T. Akiyama, T. Ito, H. Kageshima, and M. Uematsu, "Impact of oxidation-induced strain on microscopic processes related to oxidation reaction at the SiO2/Si(100) interface", Phys. Rev. B Vol.77, No.11, pp.115356-1-5 (Mar. 2008).

(83)M. Kasu, K. Ueda, H. Kageshima, and Y. Yamauchi, "Gate Interfacial Layer in Hydrogen-Terminated Diamond Field- Effect Transistor", Diamond Related Mater. Vol.17, No.4-5, pp.741-744 (Apr.-May 2008).

(84)S. Yabuuchi, Y. Ono, M. Nagase, H. Kageshima, A. Fujiwara, and E. Ohta, "Ferromagnetism of manganese-silicide nanoparticles in Si", Jpn. J. Appl. Phys. Vol.47, No.6, pp.4487-4490 (Jun. 2008).

(85)S. Yabuuchi, H. Kageshima, Y. Ono, M. Nagase, A. Fujiwara, and E. Ohta, "Origin of Ferromagnetism of MnSi1.7 nanoparticles in Si: First-principles Calculations", Phys. Rev. B Vol.78, No.4, pp.045307-1-7 (Jul. 2008).

(86)M. Kasu, K. Ueda, H. Kageshima, and Y. Taniyasu, "Diamond RF FETs and other approaches to electronics", Phys. Stat. Sol. (c) Vol.5, No.9, pp.3165–3168 (Jul. 2008).

(87)H. Hibino, H. Kageshima, and M. Uwaha, "Instability of steps during Ga deposition on Si(111)", Surf. Sci. Vol.602, No.14, pp.2421–2426 (Sep. 30, 2008).

(88)H. Kageshima and A. Fujiwara, "First-principles study on inversion layer properties of double-gate atomically thin silicon channels", Appl. Phys. Lett. Vol.93, No.4, pp.043516-1-3 (Jul. 28, 2008).

(89)T. Akiyama, T. Ito, H. Kageshima, and M. Uematsu, "Stress dependence of oxidation reaction at SiO2/Si interfaces during silicon thermal oxidation", Jpn. J. Appl. Phys. Vol.47, No.9, pp.7089-7093 (Sep. 2008).

(90)H. Hibino, H. Kageshima, F.-Z. Guo, F. Maeda, M. Kotsugi, and Y. Watanabe, "Two-dimensional emission patterns of secondary electrons from graphene layers formed on SiC(0001)", Appl. Surf. Sci. Vol.254, No.23, pp.7596-7599 (Sep. 30, 2008).

(91)S. Ohno, Y. Oba, S. Yabuuchi, T. Sato, and H. Kageshima, "Magnetism of single-walled carbon nanotube with Pd nanowire", J. Phys. Soc. Jpn. Vol.77, No.10, pp.104713-104718 (Oct. 2008).

(92)M. Nagase, H. Hibino, H. Kageshima, and H. Yamaguchi, "In-plane conductance measurement of graphene nanoisland using integrated nanogap probe", Nanotechnol. Vol.19, No.49, pp.495701-1-6 (Dec. 10, 2008).

(93)H. Kageshima, H. Hibino, and M. Nagase, "Epitaxial Graphene Growth Studied by Low-energy Electron Microscopy and First-principles", Mater. Sci. Forum Vol.645-648, pp.597-602 (2009).

(94)H. Hibino, H. Kageshima, M. Kotsugi, F. Maeda, F.-Z. Guo, and Y. Watanabe, "Dependence of electronic properties of epitaxial few-layer graphene on the number of layers investigated by photoelectron emission microscopy", Phys. Rev. B Vol.79, No.12, pp.125437-1-7 (Mar. 2009).

(95)M. Kubovic, M. Kasu, Y. Yamauchi, K. Ueda, and H. Kageshima, "Structural and Electrical Properties of hydrogen-terminated Diamond Field-effect Transistor", Diamond Related Mater. Vol.18, No.5-8, pp.796-799 (May-Aug. 2009).

(96)H. Kageshima, H. Hibino, M. Nagase, and H. Yamaguchi, "Theoretical Study of Epitaxial Graphene Growth on SiC(0001) Surfaces", Appl. Phys. Express Vol.2, No.6, pp.065502-1-3 (Jun. 2009).

(97)H. Omi, H. Kageshima, T. Kawamura, M. Uematsu, Y. Kobayashi, S. Fujikawa, Yoshoyuki Tsusaka, Yasushi Kagoshima, and Junji Matsui, "Stability-instability transition of reaction fronts in thermal silicon oxidation", Phys. Rev. B Vol.79, No.24, pp.245319-1-6 (Jun. 2009).

(98)H. Hibino, S. Mizuno, H. Kageshima, M. Nagase, and H. Yamaguchi, "Stacking domains of epitaxial few-layer graphene on SiC(0001)", Phys. Rev. B Vol.80, No.8, pp.085406-1-6 (Aug. 2009).

(99)H. Kageshima and M. Kasu, "Origin of Schottky Barrier Modification by Hydrogen on Diamond", Jpn. J. Appl. Phys Vol.48, No.11, pp.111602-1-5 (Nov. 2009).

(100)M. Nagase, H. Hibino, H. Kageshima, and H. Yamaguchi, "Local Conductance Measurements of Double-layer Graphene on SiC substrate", Nanotechnol. Vol.20, No.44, pp.445704-1-6 (Nov. 4, 2009).

(101)H. Kageshima, H. Hibino, M. Nagase, Y. Sekine, and H. Yamaguchi, "Atomic Structure and Physical Properties of Epitaxial Graphene Islands embedded in SiC(0001) Surfaces", Appl. Phys. Express Vol.3, No.11, pp.115103-1-3 (Nov. 2010).

(102)M. Nagase, H. Hibino, H. Kageshima, and H. Yamaguchi, "Contact conductance measurement of partially suspended graphene on SiC", Appl. Phys. Express Vol.3, No.4, pp.045101-1-3 (Apr. 2010).

(103)S. Tanabe, Y. Sekine, H. Kageshima, M. Nagase, and H. Hibino, "Half-integer quantum Hall effect in gate-controlled epitaxial graphene devices", Appl. Phys. Express Vol.3, No.7, pp.075102-1-3 (Jul. 2010).

(104)H. Kageshima, "Study of Thermoelectric Properties of Graphene", Jpn. J. Appl. Phys. Vol.49, No.10, pp.100207-1-3 (Oct. 2010).

(105)M. Kubovic, M. Kasu, and H. Kageshima, "Sorption properties of NO2 gas and its strong influence on hole concentration of H-terminated diamond surfaces", Appl. Phys. Lett. Vol.96, No.5, pp.052101-1-3 (Feb. 1, 2010).

(106)J. Noborisaka, K. Nishiguchi, H. Kageshima, Y. Ono, and A. Fujiwara, "Tunneling spectroscopy of electron subbands in thin silicon- on- insulator metal- oxide- semiconductor field- effect transistors", Appl. Phys. Lett. Vol.96, No.11, pp.112102-1-3 (Mar. 15, 2010).

(107)H. Kageshima and A. Fujiwara, "Dielectric constants of atomically thin silicon channels with double gate", Appl. Phys. Lett. Vol.96, No.19, pp.193102-1-3 (May 10, 2010).

(108)M. Kubovic, M. Kasu, H. Kageshima, and F. Maeda, "Electronic and surface properties of H-terminated diamond surface affected by NO2 gas", Diamond Related Mater. Vol.19, No.7-9, pp.889-893 (Jul.-Sep. 2010).

(109)H. Hibino, H. Kageshima, and M. Nagase, "Epitaxial few-layer graphene: toward single crystal growth", J. Phys. D Vol. 43, No. 37, pp. 374005-1-14 (Sep. 2, 2010).

(110)J. Noborisaka, K. Nishiguchi, Y. Ono, H. Kageshima, and A. Fujiwara, "Strong Stark effect in electroluminescence from phosphorous-doped silicon-on-insulator metal-oxide-semiconductor field-effect transistors", Appl. Phys. Lett. Vol.98, No.3, pp.033503-1-3 (Jan. 17, 2011).

(111)M. Inoue, Y. Kangawa, K. Wakabayashi, H. Kageshima, and K. Kakimoto, "Tight-binding approach to initial stage of graphitization process on vicinal SiC surface", Jpn. J. Appl. Phys. Vol.50, No.3, pp.038003-1-2 (Mar. 2011).

(112)S. Tanabe, Y. Sekine, H. Kageshima, M. Nagase, and H. Hibino, "Observation of bandgap in epitaxial bilayer graphene field effect transistors", Jpn. J. Appl. Phys. Vol.50, No.4, pp.04DN04-1-4 (Apr. 2011).

(113)H. Kageshima, H. Hibino, H. Yamaguchi, and M. Nagase, "Theoretical Study on Epitaxial Graphene Growth by Si Sublimation from SiC(0001) Surface", Jpn. J. Appl. Phys. Vol.50, No.9, pp.095601-1-6 (Sep. 2011).

(114)S. Tanabe, Y. Sekine, H. Kageshima, M. Nagase, and H. Hibino, "Carrier transport mechanism of graphene on SiC(0001)", Phys. Rev. B Vol. 84, No.11, pp.115458-1-5 (Sep. 27, 2011).

(115)Y. Ono, Y. Miyazaki, S. Yabuuchi, H. Kageshima, M. Nagase, A. Fujiwara, and E. Ohta, "Significance of the interface regarding magnetic properties of manganese nanosilicide in silicon", Thin Solid Films Vol. 519, No. 24, pp.8505–8508 (Oct. 3, 2011).

(116)H. Kageshima, H. Hibino, M. Nagase, Y. Sekine, and H. Yamaguchi, "Theoretical study on magnetoelectric and thermoelectric properties for graphene devices", Jpn. J. Appl. Phys. Vol. 50, No. 7, pp. 070115-1-5 (Jul. 2011).

(117)S. Tanabe, Y. Sekine, H. Kageshima, and H. Hibino, "Electrical Characterization of Bilayer Graphene Formed by Hydrogen Intercalation of Monolayer Graphene on SiC(0001)", Jpn. J. Appl. Phys. Vol. 51, No. 2, pp.02BN02-1-3 (Feb. 2012).

(118)H. Hibino, S. Tanabe, and H. Kageshima, "Growth and electronic transport properties of epitaxial graphene grown on SiC", J. Phys. D Vol. 45, No. 15, pp.154008-1-15 (Apr. 18, 2012).

(119)H. Kageshima and A. Fujiwara, "First-principles study of silicon-based nanocapacitors", Phys. Rev. B Vol. 85, No. 20, pp.205304-1-6 (May 4, 2012).

(120)M. Inoue, H. Kageshima, Y. Kangawa, and K. Kakimoto, "First-principles calculation of 0th-layer graphene-like growth of C on SiC(0001)", Phys. Rev. B Vol. 86, No. 8, pp.085417-1-7 (Aug. 8, 2012).

(121)H. Kageshima, H. Hibino, and S. Tanabe, "Physics of Epitaxial Graphene on SiC(0001)", J. Phys. Condens. Matter Vol. 24, No. 31, pp.314215-1-11 (Aug. 8, 2012).

(122)S. Aihara, H. Kageshima, and T. Sato, "First-principles study of the charging effect on magnetism of Pd(100) ultrathin films", J. Appl. Phys. Vol. 112, No. 7, pp.073910-1-7 (Oct. 1, 2012).

(123)S. Tanabe, M. Takamura, Y. Harada, H. Kageshima, and H. Hibino, "Quantum Hall effect and carrier scattering in quasi-free-standing monolayer graphene", Appl. Phys. Express Vol. 5, No. 12, pp.125101-1-3 (Dec. 2012).

(124)Y. Murata, M. Takamura, H. Kageshima, and H. Hibino, "Self organization of a hexagonal network of quasi-free-standing monolayer graphene nanoribbons", Phys. Rev. B, Vol. 87, No. 16, pp.165408-1-4 (Apr. 4, 2013).

(125)M. Nagase, H. Hibino, H. Kageshima, and H. Yamaguchi, "Graphene-based nanoelectromechanical switch with high on/off ratio", Appl. Phys. Express Vol. 6, No. 5, pp.055101-1-3  (May, 2013).

(126)C. Orofeo, S. Suzuki, H. Kageshima, and H. Hibino, "Growth and Low-Energy Electron Microscopy Characterization of Monolayer Hexagonal Boron Nitride on Epitaxial Cobalt", Nano Research, Vol. 6, Issue 5, pp 335-347 (May, 2013).

(127)T. Akiyama, K. Nakamura, T. Ito, H. Kageshima, and M. Uematsu, "Diffusion of carbon oxides in SiO2 during SiC oxidation: a first-principles study", J. Appl. Phys., Vol. 113, No. 18, pp.184312-1-5 (May 14, 2013).

(128)H. Kageshima, H. Hibino, H. Yamaguchi, and M. Nagase, "Stability and reactivity of steps in initial stage of graphene growth on the SiC(0001) surface", Phys. Rev. B, Vol. 88, No. 23, pp.235405-1-7 (Dec. 3, 2013).

(129)S. Tanabe, M. Takamura, Y. Harada, H. Kageshima, and H. Hibino, "Effects of hydrogen intercalation on transport properties of quasi-free-standing monolayer graphene", Jpn. J. Appl. Phys., Vol. 53, No. 4, pp.04EN01-1-4 (2014).

(130)H. Kageshima, H. Hibino, H. Yamaguchi, and M. Nagase, "Stability and Reactivity of [11-20] Step in Initial Stage of Epitaxial Graphene Growth on SiC(0001)", Mater. Sci. Forum, Vol. 778-780, pp 1150-1153 (2014).

(131)S. Sakuragi, T. Sakai, S. Urata, S. Aihara, A. Shinto, H. Kageshima, M. Sawada, H. Namatame, M. Taniguchi, and T. Sato, "Thickness-dependent appearance of ferromagnetism in Pd(100) ultrathin films", Phys. Rev. B, Vol. 90, No. 5, pp. 054411-1-5 (Aug. 18, 2014).

(132)T. Akiyama, A. Ito, K. Nakamura, T. Ito, H. Kageshima, M. Uematsu, and K. Shiraishi, "First-principles investigations for oxidation reaction processes at 4H-SiC/SiO2 interface and its orientation dependence", Surf. Sci., Vol. 641, pp. 174-179 (Jul. 4, 2015). http://doi.org/10.1016/j.susc.2015.06.028

(133)A. Ito, T. Akiyama, K. Nakamura, T. Ito, H. Kageshima, M. Uematsu, and K. Shiraishi, "First-principles calculations for initial oxidation processes of SiC surfaces: carbon-desorption behavior and its polarity dependence", Jpn. J. Appl. Phys., Vol. 54, pp.101301-1-8 (Sep. 4, 2015). http://dx.doi.org/10.7567/JJAP.54.101301

(134)H. Kageshima, and H. Hibino, "Theoretical Study of Graphene on SiC(11-20) a-face", e-J. Surf. Sci. Nanotechnol., Vol. 14, pp.113-120 (April 9, 2016). https://doi.org/10.1380/ejssnt.2016.113

(135)H. Kageshima, K. Shiraishi, and T. Endoh, "Extension of Silicon Emission Model for Silicon Pillar Oxidation", Jpn. J. Appl. Phys., Vol. 55, pp.08PE02-1-5 (May 19, 2016). http://doi.org/10.7567/JJAP.55.08PE02

(136)H. Hibino, S. Wang, C. M. Orofeo, and H. Kageshima, "Growth and low-energy electron microscopy characterizations of graphene and hexagonal boron nitride", Progress in Crystal Growth and Characterization of Materials, Vol. 62, No. 2, pp.155-176 (Jun. 2016). https://doi.org/10.1016/j.pcrysgrow.2016.04.008

(137)S. Urasaki, and H. Kageshima, "Theoretical study of multiatomic vacancies in single-layer hexagonal boron nitride", Jpn. J. Appl. Phys., Vol. 56, pp.025201-1-6 (Jan. 11, 2017). https://doi.org/10.7567/JJAP.56.025201

(138)E. Fukuda, T. Endoh, T. Ishikawa, K. Izunome, K. Kamijo, and H. Kageshima, "Influence of oxygen concentration of Si wafer surface for Si emission on Nano ordered three-dimensional structure devices", e-J. Surf. Sci. Nanotechnol. Vol.15, pp.127-134 (Dec. 14, 2017). https://doi.org/10.1380/ejssnt.2017.127

(139)T. Akiyama, S. Hori, K. Nakamura, T. Ito, H. Kageshima, M. Uematsu, and K. Shiraishi, "Reaction mechanisms at 4H-SiC/SiO2 interface during wet SiC oxidation", Jpn. J. Appl. Phys. Vol. 57, pp.04FR08-1-5 (Feb. 27, 2018). https://doi.org/10.7567/JJAP.57.04FR08

(140)T. Nagura, S. Kawachi, K. Chokawa, H. Shirakawa, M. Araidai, H. Kageshima, T. Endoh, and K. Shiraishi, "Guiding principles for the fabrication of V-MOSFETs based on a Si emission model", Jpn. J. Appl. Phys. Vol.57, pp.04FB06-1-5 (Mar. 13, 2018). https://doi.org/10.7567/JJAP.57.04FB06

(141) Y. Ban, K. Komatsu, S. Sakuragi, T. Taniyama, H. Kageshima, and T. Sato, "Charge in magnetization of ferromagnetic Pd(001) ultrathin films induced by strain of BaTiO3", Appl. Phys. Lett. Vol. 112, pp.142409-1-4 (Apr. 4, 2018). https://doi.org/10.1063/1.5020956

(142) Y. Yajima, K. Shiraishi, T. Endoh, and H. Kageshima, "Oxygen Concentration Dependence of Silicon Oxide Dynamical Properties", Jpn. J. Appl. Phys. Vol. 57, pp.06KD01-1-7 (Apr. 12, 2018). https://doi.org/10.7567/JJAP.57.06KD01

(143) H. Kageshima, K. Shiraishi, and T. Endoh, "Reconsideration of Si Pillar Thermal Oxidation Mechanism", Jpn. J. Appl. Phys. Vol. 57, pp.06KD02-1-7 (Apr. 13, 2018). https://doi.org/10.7567/JJAP.57.06KD02

(144) S. Sakuragi, H. Tajiri, H. Kaegshima, and T. Sato, "Spontaneous Distortion via Appearance of Ferromagnetism in Pd Ultrathin Films: Observation of Inverse Mechanism for Stoner Criterion", Phys. Rev. B Vol. 97, pp.214421-1-5 (Jun. 18, 2018). https://doi.org/10.1103/PhysRevB.97.214421

(145) S. Urasaki and H. Kageshima, "First-principles Study on Charged Vacancies in MoS2", Jpn. J. Appl. Phys. Vol.57, pp.125202-1-7 (Oct. 30, 2018). https://doi.org/10.7567/JJAP.57.125202

(146) H. Kageshima, Y. Yajima, K. Shiraishi, and T. Endoh, "First-principles Study of pressure and SiO-incorporation effect on dynamical properties of silicon oxide", Jpn. J. Appl. Phys. Vol.58, pp.111004-1-11 (Oct. 24, 2019). https://doi.org/10.7567/1347-4065/ab4977

(147) S. Sakuragi, H. Kageshima, and T. Sato, "Switching of magnetism via modifying phase shift of quantum-well states by tailoring the interface electronic structure", Phys. Rev. B Vol.101, pp.014410-1-9 (Jan. 9, 2020). https://doi.org/10.1103/PhysRevB.101.014410

(148) H. Kageshima, S. Wang, and H. Hibino, "Theoretical study on C adsorbate at graphene/Cu(111) or h-BN/Cu(111) interfaces", e-J. Surf. Sci. Nanotechnol. Vol.18, pp.70-75 (Mar. 7, 2020). https://doi.org/10.1380/ejssnt.2020.70

(149) Y. Sekine, H. Hibino, K. Oguri, A. Iwamoto, M. Nagase, H. Kageshima, and T. Akazaki, "Surface-enhanced Raman scattering from buffer layer under graphene on SiC in a wide energy range from visible to near-infrared", Jpn. J. Appl. Phys. Vol.59, pp.040902-1-4 (Mar. 13, 2020). https://doi.org/10.35848/1347-4065/ab7a48

(150) T. Shimizu, T. Akiyama, A, Pradipto, K. Nakamura, T. Ito, H. Kageshima, M. Uematsu, K. Shiraishi, "Ab Initio calculations for the effect of wet oxidation condition on the reaction mechanism at 4H-SiC/SiO2 interface", Jpn. J. Appl. Phys. Vol.59, pp.SMMD01-1-5 (Apr. 28, 2020). https://doi.org/10.35848/1347-4065/ab85dd

(151) R. Makino, S. Mizuno, H. Kageshima, and H. Hibino, "Controlled CVD growth of lateral and vertical graphene/h-BN heterostructures", Appl. Phys. Express Vol.13, pp.065007-1-5 (May 22, 2020). https://doi.org/10.35848/1882-0786/ab9169

(152) T. Shimizu, T. Akiyama, K. Nakamura, T. Ito, H. Kageshima, M. Uematsu, and K. Shiraishi, "Reaction of NO molecule at 4H-SiC/SiO2 interface: an ab initio study for the effect of NO annealing after dry oxidation", Jpn. J. Appl. Phys., Vol.60, SBBD10-1-10 (Feb. 12, 2021). https://doi.org/10.35848/1347-4065/abdcb1

(153) K. Yata and H. Kageshima, "First-principles study of strain effect on oxygen vacancy in silicon oxide", Jpn. J. Appl. Phys., Vol.60, 035504-1-6 (Feb. 19, 2021). https://doi.org/10.35848/1347-4065/abe342

(154) H. Kageshima, S. Wang, and H. Hibino, "Theoretical study on role of edge termination for growth direction selectivity in chemical vapor deposition of hBN/graphene heterostructure on Cu surface", Appl. Phys. Express Vol.14, 085502-1-5 (Jul. 14, 2021). https://doi.org/10.35848/1882-0786/ac0ece

(155) S. Wang, J. Crowther, H. Kageshima, H. Hibino, and Y. Taniyasu, "Growth of hBN/graphene bilayer with high-purity moiré phase via epitaxial intercalation", ACS Nano 15, 14384-14393 (Sep. 14, 2021). https://doi.org/10.1021/acsnano.1c03698

(156) T. Shimizu, T. Akiyama, T. Ito, H. Kageshima, M. Uematsu, and K. Shiraishi, "Ab initio-based approach for the oxidation mechanisms at 4H-SiC/SiO2 interface: Interplay of dry and wet oxidants during interfacial reaction", Phys. Rev. Mater. 5, 114601-1-12 (Nov. 3, 2021). https://doi.org/10.1103/PhysRevMaterials.5.114601

(157) S. Mizuno, A. Ohta, T. Suzuki, H. Kageshima, J. Yuhara, and H. Hibino, "Correlation between structures and vibration properties of germanene grown by Ge segregation", Appl. Phys. Express, 14, 125501-1-4 (Nov. 9, 2021). https://doi.org/10.35848/1882-0786/AC3185

(158) T. Akiyama, T. Shimizu, T. Ito, H. Kageshima, K. Chokawa, and K. Shiraishi, "Ab initio study for orientation dependence of nitrogen incorporation at 4H-SiC/SiO2", Jpn. J. Appl. Phys. Vol.61, pp.SH1002-1-5 (March 25, 2022). https://doi.org/10.35848/1347-4065/ac5a96

(159) T. Akiyama, T. Shimizu, T. Ito, H. Kageshima, and K. Shiraishi, "Reaction of nitrous oxide and ammonia molecules at 4H-SiC/SiO2 interface: An ab initio study", Surf. Sci. Vol.723, 122102 (Apr. 20, 2022). https://doi.org/10.1016/j.susc.2022.122102

(160) T. Yamada, K. Ochiai, H. Kinoshita, S. Sakuragi, M. Suzuki, H. Osawa, H. Kageshima, and T. Sato, "Appearance of ferromagnetism in Pt(100) ultrathin films originated from quantum-well states", J. Phys. Soc. Jpn. Vol. 91, 124708-1-6 (Nov. 10, 2022). https://doi.org/10.7566/JPSJ.91.124708

(161) M. Ohi, F. Fukunaga, H. Murakami, H. Kageshima, Y. Ohno, and M. Nagase, "Resistive-switching behavior in stacked graphene diode", Jpn. J. Appl. Phys. Vol. 62, pp. SG1031-1-5 (Mar. 20, 2023). https://doi.org/10.35848/1347-4065/acbbd4

(162) H. Kageshima, T. Akiyama, and K. Shiraishi, "First-principles Study on Silicon Emission from Interface into Oxide during Silicon Thermal Oxidation", Mater. Sci. Semicond. Proc. Vol. 162, pp.107527-1-7 (Apr. 11, 2023). https://doi.org/10.1016/j.mssp.2023.107527

(163) H. Kageshima, S. Wang, and H. Hibino, "Theoretical study on origin of CVD growth direction difference in graphene/hBN heterostructures", e-J. Surf. Sci. Nanotechnol. Vol. 21, pp.251−256 (Apr. 15, 2023). https://doi.org/10.1380/ejssnt.2023-031

(164) H. Hibino, and H. Kageshima, "Carbonization driven motion of Si islands on epitaxial graphene", Phys. Rev. Mater. Vol. 7, pp.054003-1-6 (May 15, 2023). https://doi.org/10.1103/PhysRevMaterials.7.054003

(165) Y. Sekine, K. Oguri, H. Hibino, H. Kageshima, Y. Taniyasu, "Polarized Raman scattering spectroscopy of array of embedded graphene ribbons grown on 4H-SiC(0001)", Appl. Phys. Express Vol. 16, pp.065001-1-4 (Jun. 1, 2023). https://doi.org/10.35848/1882-0786/acd0f1

(166) M. Hori, J. Kume, M. Razanoelina, H. Kageshima, and Y. Ono, "Electrical control of transient formation of electron-hole coexisting system at Si MOS interfaces", Commun. Phys. Vol. 6, pp.316-1-11 (Oct. 31, 2023). https://doi.org/10.1038/s42005-023-01428-1

(167) T. Akiyama, H. Kageshima, and K. Shiraishi, "Reaction of NO molecule at 4H-SiC/SiO2 interface and its orientation dependence: a first-principles study", Jpn. J. Appl. Phys., accepted in Feb. 14, 2024.

(168) R. Imamura and H. Kageshima, "Theoretical study on island edges in CVD growth of hBN", Jpn. J. Appl. Phys., accepted in Feb. 21, 2024.

(169) H. Kageshima, T. Akiyama, and K. Shiraishi, "First-principles study on barrier height of silicon emission from interface into oxide during silicon thermal oxidation", Jpn. J. Appl. Phys., accepted in Feb. 21, 2024. https://doi.org/10.35848/1347-4065/ad2bb9

物理工学科

総合理工学部

自然科学研究科

島根大学