Electronic structures and mechanical properties of boron and boron-rich crystals (Part I)

Solozhenko, V.L., Kurakevych, O.O., Andrault, D., Godec, Y.L., and Mezouar, M., Ultimate Metastable Solubility of Boron in Diamond: Synthesis of Superhard Diamond-like BC5, Phys. Rev. Lett., 2009, vol. 102, pp. 015506 (4 p.), (Erratum), 2009, vol. 102, p. 179901 (1 p.).

Solozhenko, V.L., Kurakevych, O.O., and Oganov, A.R., On the Hardness of a New Boron Phase, Orthorhombic β-B28, J. Superhard Materials, 2008, vol. 30, pp. 428–429.

Oganov, A.R., Chen, J., Gatti, C., Ma, Y., Ma, Y., Glass, C.W., Liu, Z., Yu, T., Kurakevych, O.O., and Solozhenko, V.L., Ionic High-Pressure Form of Elemental Boron, Nature, 2009, vol. 457, pp. 863–867.

Zarechnaya, E.Y., Dubrovinsky, L., Dubrovinskaia, N., Miyajima, N., Filinchuk, Y., Chernyshov, D., and Dmitriev, V., Synthesis of an Orthorhombic High Pressure Boron Phase, Sci. Tech. Advanced Materials, 2009, vol. 9, pp. 044209 (4 p.).

Eremets, M. I., Struzhkin, V.V., Mao, H., and Hemley, R.J., Superconductivity in Boron, Science, 2001, vol. 293, pp. 272–274.

Ekimov, E.A., Sidorov, V.A., Bauer, E.D., Mel’nik, N., Curro, N.J., Thompson, J.D., and Stishov, S.M., Superconductivity in Diamond, Nature, 2004, vol. 428, pp. 542–545.

Bustarret, E., Marcenat, C., Achatz, P., Kacmarcik, J., Levy, F., Huxley, A., Ortega, L., Bourgeois, E., Blase, X., Debarre, D., et al., Superconductivity in Doped Cubic Silicon, Nature, 2006, vol. 444, 465–468.

Takano, Y., Nagao, M., Sakaguchi, I., Tachiki, M., Hatano, T., Kobayashi, K., Umezawa, H., and Kawarada, H., Superconductivity in Diamond Thin Films Well Above Liquid Helium Temperature, Appl. Phys. Lett., 2004, vol. 85, pp. 2851–2853.

Ren, Z.A., Kato, J., Muranaka, T., Akimitsu, J., Kriener, M., and Maeno, Y., Superconductivity in Boron-Doped SiC, J. Phys. Soc. Jpn., 2007, vol. 76, pp. 103710 (4 p.).

Shirai, K., Dekura, H., and Masago, A., Superconductivity Research on Boron Solids and an Efficient Doping Method, J. Phys.: Conf. Ser., 2009, vol. 176, pp. 012001 (18 p.).

Wood, C. and Emin, D., Conduction Mechanism in Boron Carbide, Phys. Rev. B, 1984, vol. 29, pp. 4582–4587.

Emin, D., Icosahedral Boron-Rich Solids, Phys. Today, 1987, vol. 40, pp. 55–62.

Emin, D., Enhanced Seebeck Coefficient from Carrier-Induced Vibrational Softening, Phys. Rev. B, 1999, vol. 59, pp. 6205–6210.

Aselage, T.L., Emin, D., and McCready, S.S., Conductivities and Seebeck Coefficients of Boron Carbides: Softening Bipolaron Hopping, Phys. Rev. B, 2001, vol. 64, pp. 054302 (8 p.).

Nielsen, O.H. and R. M. Martin, Quantum-Mechanical Theory of Stress and Force, Phys. Rev. B, 1985, vol. 32, pp. 3780–3791.

Galli, G., Gygi, F., and Catellani, A., Quantum Mechanical Simulations of Microfracture in a Complex Material, Phys. Rev. Lett., 1999, vol. 82, pp. 3476–3479.

Roundy, D. and M. L. Cohen, M.L., Ideal Strength of Diamond, Si, and Ge, Phys. Rev. B, 2001, vol. 64, pp. 212103 (3 p.).

Krenn, C.R., Roundy, D., Cohen, M.L., Chrzan, D.C., and Morris, J.W., Jr., Connecting Atomistic and Experimental Estimates of Ideal Strength, Phys. Rev. B, 2002, vol. 65, pp. 134111 (4 p.).

Gao, F., He, J., Wu, E., Liu, S., Yu, D., Li, D., Zhang, S., and Tian, Y., Hardness of Covalent Crystals, Phys. Rev. Lett., 2003, vol. 91, pp. 015502 (4 p.) (2003).

Šimùnek, A. and Vackár, J., Hardness of Covalent and Ionic Crystals: First-Principle Calculations, Phys. Rev. Lett., 2006, vol. 96, p. 085501.

Werheit, H. and Schmechel, R., Landolt-Börnstein, Numerical Data and Functional Relationships in Science and Technology, New Series III/41c, Berlin: Springer-Verlag, 1998.

Werheit, H., Landolt-Börnstein, Numerical Data and Functional Relationships in Science and Technology, New Series III/41d, Berlin: Springer-Verlag, 2000.

Greenwood, N.N., Boron, in Comprehensive Inorganic Chemistry, Bailar, J.C., Emel’eus, H.J., Nyholm, S.R., and Trotman-Dickenson, A.F., Eds., Oxford: Pergamon, 1973, ch. 11.

Mueterties, E.L., Ed., The Chemistry of Boron and Its Compounds, New York: Wiley, 1967.

Fundamentals and applications of boron, borides, and related materials, the Organizing Committee of 16th International Conference on Boron, Borides, and Related Materials, Eds., Tokyo: CMC Pub., 2008.

Oganov, A.R. and Solozhenko, V.L., Boron: a Hunt for Superhard Polymorphs, J. Superhard Materials, 2009, vol. 31, pp. 285–291.

Werheit, H., Present Knowledge of Electronic Properties and Charge Transport of Icosahedral Boron-Rich Solids, J. Phys.: Conf. Ser., 2009, vol. 176, pp. 012019 (11 p.).

Hughes, R.E., Kennard, C.H.L., Sullenger, D.B., Weakliem, H.A., Sands, D.E., and Hoard, J.L., The Structure of β-Rhombohedral Boron, J. Amer. Chem. Soc., 1963, vol. 85, pp. 361–362.

Hoard, J.L., Sullenger, D.B., Kennard, G.H.L., and Hughes, R.E., The Structure Analysis of β-Rhombohedral Boron, J. Solid State Chem., 1970, vol. 1, pp. 268–277.

Callmer, B., An Accurate Refinement of the β-Rhombohedral Boron Structure, Acta Cryst. B, 1977, vol. 33, pp. 1951–1954.

Slack, G.A., Hejna, C.I., and Kasper, J.S., The Crystal Structure and Density of β-Rhombohedral Boron, J. Solid State Chem. 1988, vol. 76, pp. 52–63.

Lundström, T., The Structure and Bonding of Solid Solutions of Transition and p-Elements in β-Rhombohedral Boron, in AIP Conf. Proc., 1986, vol. 140, pp. 19–30.

Clark H.K. and Hoard, J.L., The Crystal Structure of Boron Carbide, J. Am. Chem. Soc., 1943, vol. 65, pp. 2115–2119.

Hoard, J.H. and Hughes, R.E., Elemental Boron and Compounds of High Boron Content: Structure, Properties, and Polymorphism, in The Chemistry of Boron and Its Compounds, Mueterties, E.L., Ed., New York: Wiley, 1967, ch. 2.

Larson, A.C., Comments Concerning the Crystal Structure of B4C, in AIP Conf. Proc., 1986, vol. 140, pp. 109–113.

Kirfel, A., Gupta, A., and Will, G., The Nature of the Chemical Bonding in Boron Carbide B12C2. I. Structural Refinement, Acta Crystallogr. B, 1979, vol. 35, pp. 1052–1059.

Duncan, T.M., The Distribution of Carbon in Boron Carbide: a Carbon-13 Nuclear Magnetic Resonance Study, J. Am. Chem. Soc., 1984, vol. 106, pp. 2270–2275.

Morozsin, B., Mullendore, A.W., Emin, D., and Slack, G., Rhombohedral Crystal Structure of Compounds Containing Boron-Rich Icosahedra, in AIP Conf. Proc., 1986, vol. 140, pp. 70–86.

Aselage, T.L. and Emin, D., Structural Model of the Boron Carbide Solid Solution, in AIP Conf. Proc., 1991, vol. 231, pp. 177–185.

Kwei, G.H. and Morosin, B., Structures of the Boron-Rich Boron Carbides from Neutron Powder Diffraction: Implications for the Nature of the Inter-Icosahedral Chains, J. Phys. Chem., 1996, vol. 100, pp. 8031–8039.

Schmechel, R. and Werheit, H., Correlation between Structural Defects and Electronic Properties of Icosahedral Boron-Rich Solids, J. Phys.: Condens. Matter., 1999, vol. 11, pp. 6803–6813.

Gosset, D. and Colin, M., Boron Carbides of Various Compositions: An Improved Method for X-rays Characterisation, J. Nucl. Mater., 1991, vol. 183, pp. 161–173.

Schwetz, K.A. and Karduck, P., Investigations in the Boron-Carbon System with the Aid of Electron Probe Microanalysis, in AIP Conf. Proc., 1991, vol. 231, pp. 405–413.

Werheit, H., Leithe-Jasper, A., Tanaka, T., Rotter, H.W., and Schwetz, K.A., Some Properties of Single-Crystal Boron Carbide, J. Solid State Chem., 2004, vol. 177, pp. 575.

Decker B.F. and Kasper, J.S., The Crystal Structure of a Simple Rhombohedral Form of Boron, Acta Cryst., 1959, vol. 12, pp. 503–506.

Masago, A., Shirai, K., and Katayama-Yoshida, H., Crystal Stabilities of α- and β-Borons, Phys. Rev. B, 2006, vol. 73, pp. 104102 (10 p.).

Zarechnaya, E.Y., Dubrovinsky, L., Dubrovinskaia, N., Filinchuk, Y., Chernyshov, D., Dmitriev, V., Miyajima, N., Goresy, A.E., Braun, H.F., Smaalen, S.V., et al., Superhard Semiconducting Optically Transparent High Pressure Phase of Boron, Phys. Rev. Lett., 2009, vol. 102, pp. 185501 (4 p.).

Slack, G.A., Oliver, D.W., and Horn, F.H., Thermal Conductivity of Boron and Some Boron Compounds, Phys. Rev. B, 1971, vol. 4, pp. 1714–1720.

Slack, G.A., Thermal Conductivity of Elements with Complex Lattices: B, P, S, Phys. Rev., 1965, vol. 139, pp. A507–A515.

Bogdanov, V.I., Vekilov, Yu.Kh., and Tsagareishvili, G.V., Analysis of Debye Temperatures of Boron from its Thermal and Elastic Properties, in Bor, poluchenie, structura i svoistva (Proc. 4th Int. Conf. on Boron, Tbilisi, 1972), Tbilisi: Izd. Mecniereba, 1974, pp. 33–36.

Nelmes, R.J., Loveday, J.S., Allan, D.R., Besson, J.M., Hamel, G., Grima, P., and Hull, S., Neutron and X-Ray-Diffraction Measurements of the Bulk Modulus of Boron, Phys. Rev. B, 1993, vol. 47, pp. 7668–7673.

Sanz, D.N., Loubeyre, P., and Mezouar, M., Equation of State and Pressure-Induced Amorphization of β-Boron from X-Ray Measurements up to 100 GPa, Phys. Rev. Lett., 2002, vol. 89, pp. 245501 (4 p.).

Ma, Y., Prewitt, C.T., Zou, G., Mao, H., and Hemley, R.J., High-Pressure High-Temperature X-Ray Diffraction of β-Boron to 30 GPa, Phys. Rev. B, 2003, vol. 67, pp. 174116 (6 p.).

Wallace, D.C., Statistical Physics of Crystals and Liquids, A Guide to Highly Accurate Equations of State, Singapore: World Scientific Pub., 2002.

Laubengayer, A.W., Hurd, D.T., Newkirk, A.E., and Hoard, J.L., Boron. I. Preparation and Properties of Pure Crystalline Boron, J. Am. Chem. Soc., 1943, vol. 65, pp. 1924–1931.

Amberger, E., Druminski, M., and Ploog, K., Das B-C-System im Kinetischen Bildungsbereich: Pyrolytische Bildung Kohlenstroffreicher B-C Phasen, J. Less-Common Metals, 1971, vol. 23, pp. 21–52.

Will, G. and Kossobutzki, K.H., X-Ray Diffraction Analysis of B50C2 and B50N2 Crystallizing in the “Tetragonal” Boron Lattice, J. Less-Common Metals, 1976, vol. 47, pp. 33–38.

Morrison, I., Bylander, D.M., and Kleinman, L., Computational Study of Tetragonal B50N2, Phys. Rev. B, 1992, vol. 45, pp. 10872–10875.

Lee, S., Bylander, D.M., Kim, W., and Kleinman, L., Computational Search for the Real Tetragonal B50, Phys. Rev. B, 1992, vol. 45, pp. 3248–3251.

Hayami, W., and Otani, S., Effect of Surface Energy on the Growth of Boron Nanocrystals, J. Phys.: Conf. Ser., 2009, vol. 176, pp. 012017 (7 p.).

Will, G., Crystal Structure Analysis of AlB10 by the Convolution Molecule Method, Acta Crystallogr., 1967, vol. 23, pp. 1071–1079.

Higashi, I., Sakurai, T., and Atoda, T., Crystal Structure of α-AlB12, J. Solid State Chem., 1977, vol. 20, pp. 67–77.

Higashi, I., Aluminum Distribution in the Boron Framework of γ-AlB12, J. Solid State Chem., 1983, vol. 47, pp. 333–349.

Emin, D., Electronic and Vibrational Hopping Transport in Boron Carbides, in AIP Conf. Proc. 1991, vol. 231, pp. 65–76.

Kaneshige, M., Shimizu, K., Hyodo, H., and Kimura, K., Measurement of the Electrical Resistance in α-Boron under High Pressure, in Proc. 48th High-Pressure Conference of Japan (Jpn. Soc. High Pressure Sci. Technol., Kurayoshi, Japan, 2007), 1C06.

Shimizu, K., Kaneshige, M., Hashimoto, Y., Nagatochi, T., Hyodo, H., and Kimura, K., Superconductivity in α-Boron at Mbar Pressure, Physica C, available online Nov. 13, 2009.

Mori, Y., Fujii, Y., Hyodo, H., Takarabe, K., and Kimura, K., X-Ray Diffraction Study of α-Boron up to 200 GPa, in Proc.13th Int. Conf. High Pressure Semiconductor Physics Fortaleza, Brazil, 2008.

Shirai, K., Dekura, H. Mori, Y., Fujii, Y., Hyodo, H., and Kimura, K., Structural Study of α-boron at High Pressure, submitted to Phys. Rev. B.

Shirai, K., Dekura, H., and Yanase, A., Electronic Structure and Electrical Resistivity of α-Boron under High Pressure, J. Phys. Soc. Jpn., 2009, vol. 78, pp. 084714 (10 p.).

L. Pauling, The Nature of the Chemical Bond, third edition, New York: Cornell Univ. Press, 1960.

Longuet-Higgins, H.C., The Structures of Electron-Deficient Molecules, Quart. Rev. Chem. Soc. 11, 1957, pp. 121–133.

Longuet-Higgins, H. C. and de V. Roberts, M., The Electronic Structure of an Icosahedron of Boron Atoms, Proc. Roy. Soc. A, 1955, vol. 230, pp. 110–119.

Perrot, F., First Approach to the Band Structure of α-Rhombohedral Boron, Phys. Rev. B, 1981, vol. 23, pp. 2004–2010.

Bullett, D.B., Structure and Bonding in Crystalline Boron and B12C3, J. Phys. C: Solid State Phys., 1982, vol. 15, pp. 415–426.

Lee, S., Bylander, D.M., and Kleinman, L., Bands and Bonds of B12, Phys. Rev. B, 1990, vol. 42, pp. 1316–1320.

Gunji, S., Kamimura, H., and Nakayama, T., Electronic Structures of Newly Predicted Intercalation Compounds “Lithium Intercalated α-Boron”, J. Phys. Soc. Jpn., 1993, vol. 62, pp. 2408–2418.

Shirai, K. and Emura, S., Lattice Vibrations and the Bonding Nature of Boron Carbide, J. Phys.: Condens. Matter., 1996, vol. 50, pp. 10919–10929.

Switendick, A.C., The Electronic Structure of Icosahedral Boron Cluster, in Physics and Chemistry of Finite Systems: From Clusters to Crystals, Netherlands: Kluwer Academic Pub., 1992, vol. I, pp. 683–690.

Shirai K., and Nakamatsu, H., Cluster Calculation of the Electronic Structure of Icosahedral Boron, JJAP Series, 1994, vol. 10, pp. 70–71.

Vast, V., Baroni, S., Zerah, G., Besson, J.M., Polian, A., Grimsditch, M., and Chevin, J.C., Lattice Dynamics of Icosahedral α-Boron under Pressure, Phys. Rev. Lett., 1997, vol. 78, pp. 693–696.

Zhao, J., and Lu, J.P., Pressure-Induced Metallization in Solid Boron, Phys. Rev. B, 2002, vol. 66, pp. 092101 (4 p.)

N. Vast examined the effect of core electrons by comparing all-electron calculations, with finding no appreciable effect.

Switendick, A.C. and Morosin, B., Electronic Charge Density and Bonding in α-Boron: An Experimental-Theoretical Comparison, in AIP Conf. Proc., 1991, vol. 231, pp. 205–211.

Fujimori, M., Nakata, T., Nakayama, T., Nishibori, E., Kimura, K., Takata, M., and Sakata, M., Peculiar Covalent Bonds in α-Rhombohedral Boron, Phys. Rev. Lett., 1999, vol. 82, pp. 4452–4455.

Hosoi, S., Kim, H., Nagata, T., Kirihara, K., Soga, K., Kimura, K., Kato, K., and Takada, M., Electron Density Distributions in Derivative Crystals of α-Rhombohedral Boron, J. Phys. Soc. Jpn., 2007, vol. 76, pp. 044602 (8 p.).

Schlüter, M. and Sham, L.J., Density-Functional Theory of the Band Gap, in Density Functional Theory of Many-Fermion Systems, Adv. in Quantum Chemistry, vol. 21, Trickey, S.B., Ed., New York: Academic, 1990, pp. 97–112.

Jones R.O. and Gunnarsson, O., The Density Functional Formalism, Its Applications, and Prospects, Rev. Mod. Phys., 1989, vol. 61, pp. 689–746.

Horn, F.H., Some Electrical and Optical Properties of Simple Rhombohedral Boron, J. Appl. Phys., 1959, vol. 30, pp.1611–1612.

Golikova, O.A., Electrical Properties of α-Rhombohedral Boron, Sov. Phys. Semicond., 1979, vol. 13, pp. 486–487.

Golikova, O. A., Some Electrical Properties of α-Rhombohedral Boron, J. Less Common Met., 1982, vol. 82, pp. 362–362.

Werheit, H., Landolt-Börnstein, Numerical Data and Functional Relationships in Science and Technology, New Series III/17e, Berlin: Springer-Verlag, 1983.

Terauchi, M., Kawamata, Y., Tanaka, M., Takeda, M., and Kimura, K., Electron Energy-Loss Spectroscopy Study of the Electronic Structure of α-Rhombohedral Boron, J. Solid State Chem., 1997, vol. 133, pp. 156–159.

Dekura, H., Dr. Thesis, Osaka University, 2010.

Dekura, H., Shirai, K., and Katayama-Yoshida, H., Valence Control and Metallization of Boron by Electronic Doping, Physica B, 2007, vols. 401–402, pp. 702–705.

Dekura, H., Shirai, K., and Yanase, A., Possibility of Imperfections in α-Boron, J. Phys.: Conf. Ser., 2009, vol. 176, pp. 012004 (7 p.).

Yin, M.T. and Cohen, M.L., Will Diamond Transform under Megabar Pressures? Phys. Rev. Lett., 1983, vol. 50, pp. 2006–2009.

Mattheiss, L.F. and Hamann, D.R., Bulk and Surface Electronic Structure of Hexagonal WC, Phys. Rev. B, 1984, vol. 30, pp. 1731–1738.

Liu, A.Y., Wentzcovitch, R.M., and Cohen, M.L., Structural and Electronic Properties of WC, Phys. Rev. B, 1988, vol. 38, 9483–9489.

Bernasconi, M., Chiarotti, G.L, and Tosatti, E., Ab Initio Calculations of Structural and Electronic Properties of Gallium Solid-State Phases, Phys. Rev. B, 1995, vol. 52, pp. 9988–9998.

Häussermann, U., Simak, S.I., Ahuja, R., and Johansson, B., Metal-Nonmetal Transition in the Boron Group Elements, Phys. Rev. Lett., 2003, vol. 90, p. 065701.

Kaneshige, M., Hirayama, S., Yabuuchi, T., Matsuoka, T., Shimizu, K. Mita, Y., Hyodo, H., and Kimura, K., Measurement of Electrical Resistance and Raman Spectrum of α-Boron under High Pressure, J. Phys. Soc. Jpn., 2007, vol. 76,Suppl. A, pp. 19–20.

Polian, A., Chervin, J.C., Munsch, P., and Gauthier, M., α-Boron at Very High Pressure: Structural and Vibrational Properties, J. Phys: Conf. Ser., 2008, vol. 121, pp. 042017 (4 p.).

Werheit, H., On Excitons and Other Gap States in Boron Carbide, J. Phys.: Condens. Matter., 2006, vol. 18, pp. 10655–10662.

Werheit, H., Binnenbruck, H., and Hausen, A., Optical Properties of Boron Carbide and Comparison with β-Rhombohedral Boron, Phys. Status Solidi B, 1971, vol. 47, pp. 153–158.

Armstrong, D.R., Balland, J., Pukins, P.G., Will, G., and Kirfel, A., The Nature of the Chemical Bonding in Boron Carbide. IV. Electronic Band Structure of Boron Carbide, B12C2, and Three Models of the Structure B12C3, Acta Crystallogr. B, 1983, vol. 39, pp. 324–329.

Bylander, D.M., Kleinman, L., and Lee, S., Self-Consistent Calculations of the Energy Bands and Bonding Properties of B12C3, Phys. Rev. B, 1990, vol. 42, pp. 1394–1403.

Bylander, D.M. and Kleinman, L., Structure of B12C3, Phys. Rev. B, 1991, vol. 43, pp. 1487–1491.

Mauri, F., Vast, N., and Pickard, C.H., Atomic Structure of Icosahedral B4C Boron Carbide from a First-Principles Analysis of NMR Spectra, Phys. Rev. Lett., 2001, vol. 87, pp. 085506 (4 p.).

Saal, J.E., Shang, S., and Liu, Z.-K., The Structural Evolution of Boron Carbide via ab initio Calculations, Appl. Phys. Lett., 2007, vol. 91, pp. 231915 (3 p.).

Balakrishnarajan, M.M., Pancharatna, P.D., and Hoffmann, R., Structure and Bonding in Boron Carbides: the Invincibility of Imperfections, New J. Chem., 2007, vol. 31, pp. 473–485.

Franz, R. and Werheit, H., Influence of the Jahn-Teller Effect on the Electronic Band Structure of Boron-Rich Solids Containing B12 Icosahedra, in AIP Conf. Proc., 1991, vol. 231, pp. 29–36.

Resta, R., Why are Insulators Insulating and Metals Conducting? J. Phys.: Condens. Matter., 2002, vol. 14, pp. R625–R656.

Yu, P.Y. and Cardona, M., Fundamentals of Semiconductors, Berlin: Springer, 1996.

Blacha, A., Presting, H., and Cardona, M., Deformation Potentials of k = 0 States of Tetrahedral Semiconductors, Phys. Status Solidi B, 1984, vol. 126, pp. 11–36.

Rodriguez, C.O., Peltzer, E.L., Blanca, Y., and Cappannini, O.M., Pressure Dependence of Energy Gaps within Local Density Functional Formalism, Solid State Commun., 1985, vol. 56, pp. 575–579.

Wei, S.-H. and Zunger, A., Predicted Band-Gap Pressure Coefficients of All Diamond and Zinc-Blende Semiconductors: Chemical Trends, Phys. Rev. B, 1999, vol. 60, pp. 5404–5411.

Camp, P.E.V., Doren, V.E.V., and Devreese, J.T., First-Principles Calculation of the Pressure Coefficient of the Indirect Band Gap and of the Charge Density of C and Si, Phys. Rev. B, 1986, vol. 34, pp.1314–1316.

Yin, M.T. and Cohen, M.L., Microscopic Theory of the Phase Transformation and Lattice Dynamics of Si, Phys. Rev. Lett., 1980, vol. 45, pp. 1004–1007.

Froyen, S. and Cohen, M.L., High Pressure Phase of III–V Semiconductors: A Microscopic Theory, Solid State Commun., 1982, vol. 43, pp. 447–450.

Yin, M.T., Si-III (BC-8) Crystal Phase of Si and C: Structural Properties, Phase Stabilities, and Phase Transitions, Phys. Rev. B, 1984, vol. 30, pp. 1773–1776.

Correa, A.A., Bonev, S.A., and Galli, G., Carbon under Extreme Conditions: Phase Boundaries and Electronic Properties from First-Principles Theory, Proc. Natl. Acad. Sci., 2006, vol. 103, pp. 1204–1208.

Adirovich, E.I., Abdullaev, Ya.S., Gulyamov, K.V., Muminov, A. and Sultanov, M., Effect of High Hydrostatic pressures on Photoelectric Properties of Boron Crystals, in Bor, poluchenie, structura i svojstva (Boron, Production, Structure and Properties), Proc. 4th Int. Conf. on Boron, Tbilisi, 1972), Tbilisi: Izd. Mecniereba, 1974, pp. 73–81.

Lazzari, R., Vast, V., Besson, J.M., Baroni, S., and Corso, A.D., Atomic Structure and Vibrational Properties of Icosahedral B4C Boron Carbide, Phys. Rev. Lett., 1999, vol. 83, pp. 3230–3233.

Dekura, H, Shirai, K., and Yanase, A., Metallicity of Boron Carbides at High Pressure, J. Phys.: Conf. Ser., vol. 215, 2010, pp. 012117 (6 p.).

Shirai, K. and Katayama-Yoshida, H., Crystal Stability of Boron Carbide B12(CBC), in Proc. 25th Int. Conf. Phys. Semicond., Osaka: Springer, 2000, pp. 1673–1674.

Vast, N., Sjakste, J., and Betranhandy, E., Boron Carbides from First-Principles, J. Phys.: Conf. Ser., 2009, vol. 176, pp. 012002 (18 p.).

Emin, D., Structure and Single-Phase Regime of Boron Carbides, Phys. Rev. B, 1988, vol. 38, pp. 6041–6055.

Samara, G.A., Tardy, H.L., Venturini, E.L., Aselage, T.L., and Emin, D., AC Hopping Conductivities, Dielectric Constants, and Reflectivities of Boron Carbides, Phys. Rev. B, 1993, vol. 48, pp. 1468–1476.

Domnich, V., Gogotsi, Y., Trenary, M., and Tanaka, T., Nanoindentation and Raman Spectroscopy Studies of Boron Carbide Single Crystals, Appl. Phys. Lett., 2002, vol. 81, pp. 3783–3785.

Ge, D., Domnich, V., Juliano, T., Stach, E.A., and Gogotsi, Y., Structural Damage in Boron Carbide under Contact Loading, Acta Mat., 2004, vol. 52, pp. 3921–3927.

Yan, X.Q., Li, W.J., Goto, T., and Chen, M.W., Raman Spectroscopy of Pressure-Induced Amorphous Boron Carbide, Appl. Phys. Lett., 2006, vol. 88, pp. 131905 (3 p.).

Ghosh, D., Subhash, G., Lee, C.H., and Yap, Y.K., Strain-Induced Formation of Carbon and Boron Clusters in Boron Carbide during Dynamic Indentation, Appl. Phys. Lett., 2007, vol. 91, pp. 061910 (3 p.).

Fanchini, G., McCauley, J.W., and Chhowalla, M., Behavior of Disordered Boron Carbide under Stress, Phys. Rev. Lett., 2006, vol. 97, pp. 035502 (4 p.).

Fujii, T., Mori, Y., Hyodo, H., and Kimura, K., X-Ray Diffraction Study of B4C under High Pressure, J. Phys.: Conf. Ser., 2010, vol. 215, pp. 012011 (4 p.).

He, J., Wu, E., Wang, H., Liu, R., and Tian, Y., Ionicities of Boron-Boron Bonds in B12 Icosahedra, Phys. Rev. Lett., 2005, vol. 94, pp. 015504 (4 p.).

Zallen, R., Symmetry and Reststrahlen in Elemental Crystals, Phys. Rev. B, 1968, vol. 173, pp. 824–832.

Shirai K. and Gonda, S., Polar Vibrations and the Effective Charges of the Icosahedral Boron Solid, J. Phys. Chem. Solids, 1996, vol. 57, pp. 109–123.

King-Smith R. D. and Vanderbilt, D., Theory of Polarization of Crystalline Solids, Phys. Rev. B, 1993, vol. 47, pp. 1651–1654; Resta, R., Macroscopic Polarization in Crystalline Dielectrics: The Geometric Phase Approach, Rev. Mod. Phys., 1994, vol. 68, pp. 899–915.

Weber, W., Adiabatic Bond Charge Model for the Phonons in Diamond, Si, Ge, and α-Sn, Phys. Rev. B, 1977, vol. 15, pp. 4789–4803.

Go, S., Bilz, H., and Cardona, M., Bond Charge, Bond Polarizability, and Phonon Spectra in Semiconductors, Phys. Rev. Lett., 1975, vol. 34, pp. 580–583.

Shirai, K. and Gonda, S., The Dynamic Effective Charges of Icosahedral Boron by the Bond-Charge Model, Physica B, 1996, vols. 219–220, pp. 336–338.

Shirai, K., Central and Non-Central Forces on the Lattice Dynamics of Boron-Rich Solids: Bonding Nature of Icosahedral Boron Solids, J. Solid State Chem., 1997, vol. 133, pp. 215–223.

Werheit, H., Filipov, V., Schwarz, U., Armbreuster, M., Leithe-Jasper, A., Tanaka, T., and Shalamberidze, S.O., Raman Effect in Icosahedral Boron-Rich Solids, Sci. Technol. Adv. Mater., in press.

Weber, W. and Thorpe, M.F., Vibrations in Icosahedral Boron Molecules and in Elemental Boron Solids, J. Phys. Chem. Solids, 1975, vol. 36, pp. 967–974.

Beckel, C.L., Yousaf, M., Fuka, M.Z., Raja, S.Y., and Lu, N., Lattice Vibrations of the Icosahedral Solid α-Boron, Phys. Rev. B, 1991, vol. 44, pp. 2535–2552.

Shirai, K. and Katayama-Yoshida, H., The Narrow Raman Linewidth of a Vibrational Mode of α-Rhombohedral Boron and Its Anharmonic Effects, J. Phys. Soc. Jpn., 1998, vol. 67, pp. 3801–3808.

W. Richter and K. Ploog, Raman-Active Phonons in α-Boron, Phys. Status Solidi B, 1975, vol. 68, pp. 201–205 (1975).

Tallant, D.R., Aselage, T.L., Campbell, A.N., and Emin, D., Boron Carbide Structure by Raman Spectroscopy, Phys. Rev. B, 1989, vol. 40, pp. 5649–5656.

Shirai, K., Dekura, H., Ishisada, J., and Katayama-Yoshida, H., Lifetime and Anharmonicity of Local Modes in Semiconductors, in MRS Fall Meeting, Boston, 2009, CC6.3. in press.

Shirai, K., The Elastic Properties and the Mechanical Stability of Icosahedral Boron Crystals, Phys. Rev. B, 1997, vol. 55, pp. 12235–12243.

Thorpe, M.F., Bulk and Surface Floppy Modes, J. Non-Cryst. Solids, 1995, vol. 182, pp. 135–142.

Mitani, T., Naitou, T., Matsuishi, K., Onari, S., Allakhverdiev, K., Gashimzade, F., and Kerimova, T., Raman Scattering in CdGa4Se4 under Pressure, Phys. Status Solidi B, 2003, vol. 235, pp. 321–325.

Kume, T., Fukushima, T., Sasaki, S., Shimizu, H., Fukuoka, H., and Yamanaka, S., Raman Study of Semiconductor Clathrates under High Pressure, Phys. Status Solidi B, 2007, vol. 244, pp. 352–356.

Kontos, A.G., Staurou, E., Malamos, V., Raptis, Y.S., and Raptis, C., High Pressure Raman Study of DyPO4 at Room and Low Temperatures, Phys. Status Solidi B, vol. 244, pp. 386–391.

Shirai, K. and Katayama-Yoshida, H., Effects of the Geometries of Boron-Rich Crystals on the Lattice Dynamics, J. Solid State Chem., 2000, vol. 154, pp. 20–25.

Shirai, K. and Katayama-Yoshida, H., Anharmonicities in Optical Spectra of α-Rhombohedral Boron, Physica B, 1999, vols. 263–264, pp. 791–794.

Fujimori, M. and Kimura, K., Ground and Excited States of an Icosahedral B12H12 Cluster Simulating the B12 Cluster in β-Rhombohedral Boron, J. Solid State Chem., 1997, vol. 133, pp. 178–181.

Takeda, M., Hori, A., Yamashida, H., and Kimura, K., Possibility of Semiconducting Quasicrystal in Boron-Rich Solids, Mater. Tran., JIM, 1993, vol. 34, pp. 128–134.

Widom, M. and Mihalkovic, M., Symmetry-Broken Crystal Structure of Elemental Boron at Low Temperature, Phys. Rev. B, 2008, vol. 77, pp. 064113 (8 p.).

van Setten, M.J., Uijttewaal, M.A., de Wijs, G.A., and de Groot, A., Thermodynamic Stability of Boron: The Role of Defects and Zero Point Motion, J. Am. Chem. Soc., 2007, vol. 129, pp. 2458–2465.

Ogitsu, T., Gygi, F., Reed, J., Motome, Y., Sxhwegler, E., and Galli, G., Imperfect Crystal and Unusual Semiconductor: Boron, a Frustrated Element, J. Am. Chem. Soc., 2009, vol. 131, pp. 1903–1909.

Golikova, O.A., Boron and Boron-Based Semiconductors, Phys. Status Solidi A, 1979, vol. 51, pp. 11–40.

Golikova, O.A., Boron-Rich Borides as the Models of Amorphous Semiconductors, in AIP Conf. Proc., 1991, vol. 231, pp. 108–116.

Yakel, H.L., The Crystal Structure of a Boron-Rich Boron Carbide, Acta Crystallogr. B, 1975, vol. 31, pp. 1797–1806.

Aselage, T.L., Tallant, D.R., and Emin, D., Isotope Dependencies of Raman Spectra of B12As2, B12P3, B12O2, and B12+2C3−x : Bonding of Intericosahedral Chains, Phys. Rev. B, 1997, vol. 56, pp. 3122–3129.

Shirai, K., Hamada, I., and Katayama-Yoshida, H., Vibration Problem of H in Silicon, Physica B, 2006, vols. 376–377, pp. 41–44.

Chadi, D.J. and Chang, K.J., Metastability of the Isolated Arsenic-Antisite Defect in GaAs, Phys. Rev. Lett., 1988, vol. 60, pp. 2187–2190; Chadi, D.J. and Chang, K.J., Theory of the Atomic and Electronic Structure of DX Centers in GaAs and AlxGa1−x As Alloys, Phys. Rev. Lett., 1988, vol. 61, pp. 873–876.

Dekura, H., Shirai, K., and Yanase, A., Metallization of α-Boron by Hydrogen Doping, J. Phys.: Conf. Ser., 2009, vol. 176, pp. 012005 (10 p.).

Werheit, H., de Groot, K., Malkemper, W., and Lundstroem, T., On n-Type α-Rhombohedral Boron, J. Less-Common Metals, 1981, vol. 82, pp. 163–168.

Matsuda, H., Nakayama, T., Kimura, K., Murakami, Y., Suematsu, H., Kobayashi, M., and Higashi, I., Structural and Electronic Properties of Li- and Cu-Doped β-Rhombohedral Boron Constructed from Icosahedral and Truncated Icosahedral Clusters, Phys. Rev. B, 1995, vol. 52, pp. 6102–6110.

Nakayama, T., Matsuda, H., Kimura, K., and Ino, H., Mössbauer Spectroscopy and Electrical Conductivity of Fe-Doped β-Rhombohedral Boron, J. Solid State Chem., 1997, vol. 133, pp. 342–346.