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

Journal of Superhard Materials

Volumn 32, Issue 3, 2010, Pages 205-225

  Shirai, K ^a  

^a OSAKA UNIVERSITY   (Japan)

Author keywords

boron rich crystals; electronic structure; first principles calculation; icosahedron based structure; native defects; rhombohedral boron

Indexed keywords

COMPLICATED STRUCTURES; CRYSTAL POLYMORPH; DIAMOND-LIKE; ELECTRONIC STRUCTURE CALCULATIONS; FIRST-PRINCIPLES CALCULATION; HARD MATERIAL; HARD PART; HIGH PRESSURE; HIGH-PRESSURE EXPERIMENT; ICOSAHEDRON-BASED STRUCTURE; NATIVE DEFECT; PHONON PROPERTIES; RHOMBOHEDRAL BORON;

BORON; BORON COMPOUNDS; CALCULATIONS; CHEMICAL PROPERTIES; CRYSTAL DEFECTS; CRYSTALS; DENSITY FUNCTIONAL THEORY; ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; HARDNESS; HIGH PRESSURE ENGINEERING; MECHANICAL PROPERTIES; ORGANIC POLYMERS; PHASE STABILITY; SOLIDS; STRUCTURAL PROPERTIES;

CRYSTAL ATOMIC STRUCTURE;

EID: 77955568961     PISSN: 10634576     EISSN: 19349408     Source Type: Journal    
DOI: 10.3103/S1063457610030068     Document Type: Article

References (171)

1. 5 Phys. Rev. Lett. 102 015506 (4 p.).
2. 28 J. Superhard Materials 30 428 429.
3. A.R. Oganov J. Chen C. Gatti Y. Ma Y. Ma C.W. Glass Z. Liu T. Yu O.O. Kurakevych V.L. Solozhenko 2009 Ionic High-Pressure Form of Elemental Boron Nature 457 863 867 1:CAS:528:DC%2BD1MXht1ehs7Y%3D.
4. E.Y. Zarechnaya L. Dubrovinsky N. Dubrovinskaia N. Miyajima Y. Filinchuk D. Chernyshov V. Dmitriev 2009 Synthesis of an Orthorhombic High Pressure Boron Phase Sci. Tech. Advanced Materials 9 044209 (4 p.).
5. M. I. Eremets V.V. Struzhkin H. Mao R.J. Hemley 2001 Superconductivity in Boron Science 293 272 274 1:CAS:528:DC%2BD3MXlt1yiurs%3D.
6. E.A. Ekimov V.A. Sidorov E.D. Bauer N. Mel'nik N.J. Curro J.D. Thompson S.M. Stishov 2004 Superconductivity in Diamond Nature 428 542 545 1:CAS:528:DC%2BD2cXis1Gks7c%3D.
7. E. Bustarret C. Marcenat P. Achatz J. Kacmarcik F. Levy A. Huxley L. Ortega E. Bourgeois X. Blase D. Debarre, et al. 2006 Superconductivity in Doped Cubic Silicon Nature 444 465 468 1:CAS:528:DC%2BD28Xht1aku7zK.
8. Y. Takano M. Nagao I. Sakaguchi M. Tachiki T. Hatano K. Kobayashi H. Umezawa H. Kawarada 2004 Superconductivity in Diamond Thin Films Well Above Liquid Helium Temperature Appl. Phys. Lett. 85 2851 2853 1:CAS:528: DC%2BD2cXos1Cnsro%3D.
9. Z.A. Ren J. Kato T. Muranaka J. Akimitsu M. Kriener Y. Maeno 2007 Superconductivity in Boron-Doped SiC J. Phys. Soc. Jpn. 76 103710 (4 p.).
10. K. Shirai H. Dekura A. Masago 2009 Superconductivity Research on Boron Solids and an Efficient Doping Method J. Phys.: Conf. Ser. 176 012001 (18 p.).
11. C. Wood D. Emin 1984 Conduction Mechanism in Boron Carbide Phys. Rev. B 29 4582 4587 1:CAS:528:DyaL2cXhvVeqtrw%3D.
12. D. Emin 1987 Icosahedral Boron-Rich Solids Phys. Today 40 55 62 1:CAS:528:DyaL2sXhsVyhs74%3D.
13. D. Emin 1999 Enhanced Seebeck Coefficient from Carrier-Induced Vibrational Softening Phys. Rev. B 59 6205 6210 1:CAS:528:DyaK1MXhsFGntbs%3D.
14. T.L. Aselage D. Emin S.S. McCready 2001 Conductivities and Seebeck Coefficients of Boron Carbides: Softening Bipolaron Hopping Phys. Rev. B 64 054302 (8 p.).
15. O.H. Nielsen R. M. Martin 1985 Quantum-Mechanical Theory of Stress and Force Phys. Rev. B 32 3780 3791 1:CAS:528:DyaL2MXlsVOgs7Y%3D.
16. G. Galli F. Gygi A. Catellani 1999 Quantum Mechanical Simulations of Microfracture in a Complex Material Phys. Rev. Lett. 82 3476 3479 1:CAS:528:DyaK1MXivVWktbw%3D.
17. D. Roundy M. L. Cohen 2001 Ideal Strength of Diamond, Si, and Ge Phys. Rev. B 64 212103 (3 p.).
18. C.R. Krenn D. Roundy M.L. Cohen D.C. Chrzan J.W. Morris Jr. 2002 Connecting Atomistic and Experimental Estimates of Ideal Strength Phys. Rev. B 65 134111 (4 p.).
19. F. Gao J. He E. Wu S. Liu D. Yu D. Li S. Zhang Y. Tian 2003 Hardness of Covalent Crystals Phys. Rev. Lett. 91 015502 (4 p.).
20. A. Šimùnek J. Vackár 2006 Hardness of Covalent and Ionic Crystals: First-Principle Calculations Phys. Rev. Lett. 96 085501.
21. Werheit, H. and Schmechel, R., Landolt-Börnstein, Numerical Data and Functional Relationships in Science and Technology, New Series III/41c, Berlin: Springer-Verlag, 1998.
22. Werheit, H., Landolt-Börnstein, Numerical Data and Functional Relationships in Science and Technology, New Series III/41d, Berlin: Springer-Verlag, 2000.
23. 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.
24. Mueterties, E.L., Ed., The Chemistry of Boron and Its Compounds, New York: Wiley, 1967.
25. 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.
26. A.R. Oganov V.L. Solozhenko 2009 Boron: A Hunt for Superhard Polymorphs J. Superhard Materials 31 285 291.
27. H. Werheit 2009 Present Knowledge of Electronic Properties and Charge Transport of Icosahedral Boron-Rich Solids J. Phys.: Conf. Ser. 176 012019 (11 p.).
28. R.E. Hughes C.H.L. Kennard D.B. Sullenger H.A. Weakliem D.E. Sands J.L. Hoard 1963 The Structure of β-Rhombohedral Boron J. Amer. Chem. Soc. 85 361 362.
29. J.L. Hoard D.B. Sullenger G.H.L. Kennard R.E. Hughes 1970 The Structure Analysis of β-Rhombohedral Boron J. Solid State Chem. 1 268 277 1:CAS:528:DyaE3cXktl2ls7s%3D.
30. B. Callmer 1977 An Accurate Refinement of the β-Rhombohedral Boron Structure Acta Cryst. B 33 1951 1954.
31. G.A. Slack C.I. Hejna J.S. Kasper 1988 The Crystal Structure and Density of β-Rhombohedral Boron J. Solid State Chem. 76 52 63 1:CAS:528: DyaL1MXhs1eksg%3D%3D.
32. T. Lundström 1986 The Structure and Bonding of Solid Solutions of Transition and p-Elements in β-Rhombohedral Boron AIP Conf. Proc. 140 19 30.
33. H.K. Clark J.L. Hoard 1943 The Crystal Structure of Boron Carbide J. Am. Chem. Soc. 65 2115 2119 1:CAS:528:DyaH2cXhslKh.
34. 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.
35. 4C AIP Conf. Proc. 140 109 113 1:CAS:528:DyaL28Xktlegsrw%3D.
36. 2. I. Structural Refinement Acta Crystallogr. B 35 1052 1059.
37. T.M. Duncan 1984 The Distribution of Carbon in Boron Carbide: A Carbon-13 Nuclear Magnetic Resonance Study J. Am. Chem. Soc. 106 2270 2275 1:CAS:528:DyaL2cXhsV2rtL0%3D.
38. B. Morozsin A.W. Mullendore D. Emin G. Slack 1986 Rhombohedral Crystal Structure of Compounds Containing Boron-Rich Icosahedra AIP Conf. Proc. 140 70 86.
39. T.L. Aselage D. Emin 1991 Structural Model of the Boron Carbide Solid Solution AIP Conf. Proc. 231 177 185 1:CAS:528:DyaK3MXlslWjurk%3D.
40. G.H. Kwei B. Morosin 1996 Structures of the Boron-Rich Boron Carbides from Neutron Powder Diffraction: Implications for the Nature of the Inter-Icosahedral Chains J. Phys. Chem. 100 8031 8039 1:CAS:528: DyaK28XitlOksL0%3D.
41. R. Schmechel H. Werheit 1999 Correlation between Structural Defects and Electronic Properties of Icosahedral Boron-Rich Solids J. Phys.: Condens. Matter. 11 6803 6813 1:CAS:528:DyaK1MXmtFGrt7o%3D.
42. D. Gosset M. Colin 1991 Boron Carbides of Various Compositions: An Improved Method for X-rays Characterisation J. Nucl. Mater. 183 161 173 1:CAS:528:DyaK3MXmsVCnur8%3D.
43. K.A. Schwetz P. Karduck 1991 Investigations in the Boron-Carbon System with the Aid of Electron Probe Microanalysis AIP Conf. Proc. 231 405 413 1:CAS:528:DyaK3MXlvFSrtL0%3D.
44. H. Werheit A. Leithe-Jasper T. Tanaka H.W. Rotter K.A. Schwetz 2004 Some Properties of Single-Crystal Boron Carbide J. Solid State Chem. 177 575 1:CAS:528:DC%2BD2cXhtVKgsr0%3D.
45. B.F. Decker J.S. Kasper 1959 The Crystal Structure of a Simple Rhombohedral Form of Boron Acta Cryst. 12 503 506 1:CAS:528:DyaG1MXhtVensLg%3D.
46. A. Masago K. Shirai H. Katayama-Yoshida 2006 Crystal Stabilities of α- and β-Borons Phys. Rev. B 73 104102 (10 p.).
47. E.Y. Zarechnaya L. Dubrovinsky N. Dubrovinskaia Y. Filinchuk D. Chernyshov V. Dmitriev N. Miyajima A.E. Goresy H.F. Braun S.V. Smaalen, et al. 2009 Superhard Semiconducting Optically Transparent High Pressure Phase of Boron Phys. Rev. Lett. 102 185501 (4 p.).
48. G.A. Slack D.W. Oliver F.H. Horn 1971 Thermal Conductivity of Boron and Some Boron Compounds Phys. Rev. B 4 1714 1720.
49. G.A. Slack 1965 Thermal Conductivity of Elements with Complex Lattices: B, P, S Phys. Rev. 139 A507 A515.
50. 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.
51. R.J. Nelmes J.S. Loveday D.R. Allan J.M. Besson G. Hamel P. Grima S. Hull 1993 Neutron and X-Ray-Diffraction Measurements of the Bulk Modulus of Boron Phys. Rev. B 47 7668 7673 1:CAS:528:DyaK3sXisVGjs78%3D.
52. D.N. Sanz P. Loubeyre M. Mezouar 2002 Equation of State and Pressure-Induced Amorphization of β-Boron from X-Ray Measurements up to 100 GPa Phys. Rev. Lett. 89 245501 (4 p.).
53. Y. Ma C.T. Prewitt G. Zou H. Mao R.J. Hemley 2003 High-Pressure High-Temperature X-Ray Diffraction of β-Boron to 30 GPa Phys. Rev. B 67 174116 (6 p.).
54. Wallace, D.C., Statistical Physics of Crystals and Liquids, A Guide to Highly Accurate Equations of State, Singapore: World Scientific Pub., 2002.
55. A.W. Laubengayer D.T. Hurd A.E. Newkirk J.L. Hoard I. Boron 1943 Preparation and Properties of Pure Crystalline Boron J. Am. Chem. Soc. 65 1924 1931 1:CAS:528:DyaH2cXisF0%3D.
56. E. Amberger M. Druminski K. Ploog 1971 Das B-C-System im Kinetischen Bildungsbereich: Pyrolytische Bildung Kohlenstroffreicher B-C Phasen J. Less-Common Metals 23 21 52 1:CAS:528:DyaE3MXks1GntA%3D%3D.
57. 2 Crystallizing in the "Tetragonal" Boron Lattice J. Less-Common Metals 47 33 38 1:CAS:528:DyaE28XkslWjt78%3D.
58. 2 Phys. Rev. B 45 10872 10875 1:CAS:528:DyaK38XktlOitrg%3D.
59. 50 Phys. Rev. B 45 3248 3251 1:CAS:528: DyaK38Xis1Kisbs%3D.
60. W. Hayami S. Otani 2009 Effect of Surface Energy on the Growth of Boron Nanocrystals J. Phys.: Conf. Ser. 176 012017 (7 p.).
61. G. Will 1967 Crystal Structure Analysis of AlB10 by the Convolution Molecule Method Acta Crystallogr. 23 1071 1079 1:CAS:528:DyaF1cXjtl2ksg%3D%3D.
62. 12 J. Solid State Chem. 20 67 77 1:CAS:528:DyaE2sXhtFCjtr4%3D.
63. 12 J. Solid State Chem. 47 333 349 1:CAS:528: DyaL3sXit1Gksrs%3D.
64. D. Emin 1991 Electronic and Vibrational Hopping Transport in Boron Carbides AIP Conf. Proc. 231 65 76 1:CAS:528:DyaK3MXlvV2qtLk%3D.
65. 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.
66. 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.
67. 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.
68. 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.
69. K. Shirai H. Dekura A. Yanase 2009 Electronic Structure and Electrical Resistivity of α-Boron under High Pressure J. Phys. Soc. Jpn. 78 084714 (10 p.).
70. L. Pauling, The Nature of the Chemical Bond, third edition, New York: Cornell Univ. Press, 1960.
71. Longuet-Higgins, H.C., The Structures of Electron-Deficient Molecules, Quart. Rev. Chem. Soc. 11, 1957, pp. 121-133.
72. H. C. Longuet-Higgins M. de V. Roberts 1955 The Electronic Structure of an Icosahedron of Boron Atoms Proc. Roy. Soc. A 230 110 119 1:CAS:528: DyaG2MXns1Gjtg%3D%3D.
73. F. Perrot 1981 First Approach to the Band Structure of α-Rhombohedral Boron Phys. Rev. B 23 2004 2010 1:CAS:528: DyaL3MXhtV2mu7k%3D.
74. 3 J. Phys. C: Solid State Phys. 15 415 426 1:CAS:528:DyaL38XitVGlsr8%3D.
75. 12 Phys. Rev. B 42 1316 1320 1:CAS:528:DyaK3cXmtlyhtLY%3D.
76. S. Gunji H. Kamimura T. E. Nakayama 1993 lectronic Structures of Newly Predicted Intercalation Compounds "Lithium Intercalated α-Boron" J. Phys. Soc. Jpn. 62 2408 2418 1:CAS:528:DyaK3sXmtlCgtbg%3D.
77. K. Shirai S. Emura 1996 Lattice Vibrations and the Bonding Nature of Boron Carbide J. Phys.: Condens. Matter. 50 10919 10929.
78. 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.
79. K. Shirai H. Nakamatsu 1994 Cluster Calculation of the Electronic Structure of Icosahedral Boron JJAP Series 10 70 71 1:CAS:528: DyaK2MXhslags7k%3D.
80. V. Vast S. Baroni G. Zerah J.M. Besson A. Polian M. Grimsditch J.C. Chevin 1997 Lattice Dynamics of Icosahedral α-Boron under Pressure Phys. Rev. Lett. 78 693 696.
81. J. Zhao J.P. Lu 2002 Pressure-Induced Metallization in Solid Boron Phys. Rev. B 66 092101 (4 p.).
82. N. Vast examined the effect of core electrons by comparing all-electron calculations, with finding no appreciable effect.
83. A.C. Switendick B. Morosin 1991 Electronic Charge Density and Bonding in α-Boron: An Experimental-Theoretical Comparison AIP Conf. Proc. 231 205 211 1:CAS:528:DyaK3MXls1Kruro%3D.
84. M. Fujimori T. Nakata T. Nakayama E. Nishibori K. Kimura M. Takata M. Sakata 1999 Peculiar Covalent Bonds in α-Rhombohedral Boron Phys. Rev. Lett. 82 4452 4455 1:CAS:528:DyaK1MXjtlelsbw%3D.
85. S. Hosoi H. Kim T. Nagata K. Kirihara K. Soga K. Kimura K. Kato M. Takada 2007 Electron Density Distributions in Derivative Crystals of α-Rhombohedral Boron J. Phys. Soc. Jpn. 76 044602 (8 p.).
86. 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.
87. R.O. Jones O. Gunnarsson 1989 The Density Functional Formalism, Its Applications, and Prospects Rev. Mod. Phys. 61 689 746 1:CAS:528: DyaL1MXls1Snsbk%3D.
88. F.H. Horn 1959 Some Electrical and Optical Properties of Simple Rhombohedral Boron J. Appl. Phys. 30 1611 1612 1:CAS:528:DyaF3cXhtVSiug%3D%3D.
89. O.A. Golikova 1979 Electrical Properties of α-Rhombohedral Boron Sov. Phys. Semicond. 13 486 487.
90. O. A. Golikova 1982 Some Electrical Properties of α-Rhombohedral Boron J. Less Common Met. 82 362 362.
91. Werheit, H., Landolt-Börnstein, Numerical Data and Functional Relationships in Science and Technology, New Series III/17e, Berlin: Springer-Verlag, 1983.
92. M. Terauchi Y. Kawamata M. Tanaka M. Takeda K. Kimura 1997 Electron Energy-Loss Spectroscopy Study of the Electronic Structure of α-Rhombohedral Boron J. Solid State Chem. 133 156 159 1:CAS:528: DyaK2sXns1yms7w%3D. (Pubitemid 127345724)
93. Dekura, H., Dr. Thesis, Osaka University, 2010.
94. H. Dekura K. Shirai H. Katayama-Yoshida 2007 Valence Control and Metallization of Boron by Electronic Doping Physica B 401-402 702 705. (Pubitemid 350102184)
95. H. Dekura K. Shirai A. Yanase 2009 Possibility of Imperfections in α-Boron J. Phys.: Conf. Ser. 176 012004 (7 p.).
96. M.T. Yin M.L. Cohen 1983 Will Diamond Transform under Megabar Pressures? Phys. Rev. Lett. 50 2006 2009 1:CAS:528:DyaL3sXktlSqtbY%3D.
97. L.F. Mattheiss D.R. Hamann 1984 Bulk and Surface Electronic Structure of Hexagonal WC Phys. Rev. B 30 1731 1738 1:CAS:528:DyaL2cXltlOht7k%3D.
98. A.Y. Liu R.M. Wentzcovitch M.L. Cohen 1988 Structural and Electronic Properties of WC Phys. Rev. B 38 9483 9489 1:CAS:528:DyaL1MXksFWntA%3D%3D.
99. M. Bernasconi G.L. Chiarotti E. Tosatti 1995 Ab Initio Calculations of Structural and Electronic Properties of Gallium Solid-State Phases Phys. Rev. B 52 9988 9998 1:CAS:528:DyaK2MXovVeitrc%3D.
100. U. Häussermann S.I. Simak R. Ahuja B. Johansson 2003 Metal-Nonmetal Transition in the Boron Group Elements Phys. Rev. Lett. 90 065701.
101. M. Kaneshige S. Hirayama T. Yabuuchi T. Matsuoka K. Shimizu Y. Mita H. Hyodo K. Kimura 2007 Measurement of Electrical Resistance and Raman Spectrum of α-Boron under High Pressure J. Phys. Soc. Jpn. 76 Suppl.A 19 20.
102. A. Polian J.C. Chervin P. Munsch M. Gauthier 2008 α-Boron at Very High Pressure: Structural and Vibrational Properties J. Phys: Conf. Ser. 121 042017 (4 p.).
103. H. Werheit 2006 On Excitons and Other Gap States in Boron Carbide J. Phys.: Condens. Matter. 18 10655 10662 1:CAS:528:DC%2BD2sXjsVej.
104. H. Werheit H. Binnenbruck A. Hausen 1971 Optical Properties of Boron Carbide and Comparison with β-Rhombohedral Boron Phys. Status Solidi B 47 153 158 1:CAS:528:DyaE3MXlt1CmsLc%3D.
105. 3 Acta Crystallogr. B 39 324 329.
106. 3 Phys. Rev. B 42 1394 1403 1:CAS:528:DyaK3cXlt1WjsLo%3D.
107. 3 Phys. Rev. B 43 1487 1491 1:CAS:528:DyaK3MXhtlehurk%3D.
108. F. Mauri N. Vast C.H. Pickard 2001 Atomic Structure of Icosahedral B4C Boron Carbide from a First-Principles Analysis of NMR Spectra Phys. Rev. Lett. 87 085506 (4 p.).
109. J.E. Saal S. Shang Z.-K. Liu 2007 The Structural Evolution of Boron Carbide via ab initio Calculations Appl. Phys. Lett. 91 231915 (3 p.).
110. M.M. Balakrishnarajan P.D. Pancharatna R. Hoffmann 2007 Structure and Bonding in Boron Carbides: The Invincibility of Imperfections New J. Chem. 31 473 485 1:CAS:528:DC%2BD2sXjvVars7o%3D.
111. 12 Icosahedra AIP Conf. Proc. 231 29 36 1:CAS:528:DyaK3MXls1Krurw%3D.
112. R. Resta 2002 Why are Insulators Insulating and Metals Conducting? J. Phys.: Condens. Matter. 14 R625 R656 1:CAS:528:DC%2BD38Xks1ymtbw%3D.
113. Yu, P.Y. and Cardona, M., Fundamentals of Semiconductors, Berlin: Springer, 1996.
114. A. Blacha H. Presting M. Cardona 1984 Deformation Potentials of k = 0 States of Tetrahedral Semiconductors Phys. Status Solidi B 126 11 36 1:CAS:528:DyaL2MXltFSgsQ%3D%3D.
115. C.O. Rodriguez E.L. Peltzer Y. Blanca O.M. Cappannini 1985 Pressure Dependence of Energy Gaps within Local Density Functional Formalism Solid State Commun. 56 575 579 1:CAS:528:DyaL28XislWmtA%3D%3D.
116. S.-H. Wei A. Zunger 1999 Predicted Band-Gap Pressure Coefficients of All Diamond and Zinc-Blende Semiconductors: Chemical Trends Phys. Rev. B 60 5404 5411 1:CAS:528:DyaK1MXlt1yjs70%3D.
117. P.E.V. Camp V.E.V. Doren J.T. Devreese 1986 First-Principles Calculation of the Pressure Coefficient of the Indirect Band Gap and of the Charge Density of C and Si Phys. Rev. B 34 1314 1316.
118. M.T. Yin M.L. Cohen 1980 Microscopic Theory of the Phase Transformation and Lattice Dynamics of Si Phys. Rev. Lett. 45 1004 1007 1:CAS:528: DyaL3cXlslOmurY%3D.
119. S. Froyen M.L. Cohen 1982 High Pressure Phase of III-V Semiconductors: A Microscopic Theory Solid State Commun. 43 447 450 1:CAS:528:DyaL38XltVajs7k%3D.
120. M.T. Yin 1984 Si-III (BC-8) Crystal Phase of Si and C: Structural Properties, Phase Stabilities, and Phase Transitions Phys. Rev. B 30 1773 1776 1:CAS:528:DyaL2cXlsVWgurs%3D.
121. A.A. Correa S.A. Bonev G. Galli 2006 Carbon under Extreme Conditions: Phase Boundaries and Electronic Properties from First-Principles Theory Proc. Natl. Acad. Sci. 103 1204 1208 1:CAS:528:DC%2BD28Xhs1Ggtb4%3D.
122. 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.
123. 4C Boron Carbide Phys. Rev. Lett. 83 3230 3233 1:CAS:528:DyaK1MXms1Cgtro%3D.
124. H. Dekura K. Shirai A. Yanase 2010 Metallicity of Boron Carbides at High Pressure J. Phys.: Conf. Ser. 215 012117 (6 p.).
125. 12(CBC), in Proc. 25th Int. Conf. Phys. Semicond., Osaka: Springer, 2000, pp. 1673-1674.
126. N. Vast J. Sjakste E. Betranhandy 2009 Boron Carbides from First-Principles J. Phys.: Conf. Ser. 176 012002 (18 p.).
127. D. Emin 1988 Structure and Single-Phase Regime of Boron Carbides Phys. Rev. B 38 6041 6055 1:CAS:528:DyaL1cXmtlOntr0%3D.
128. G.A. Samara H.L. Tardy E.L. Venturini T.L. Aselage D. Emin 1993 AC Hopping Conductivities, Dielectric Constants, and Reflectivities of Boron Carbides Phys. Rev. B 48 1468 1476 1:CAS:528:DyaK3sXmtFCls74%3D.
129. V. Domnich Y. Gogotsi M. Trenary T. Tanaka 2002 Nanoindentation and Raman Spectroscopy Studies of Boron Carbide Single Crystals Appl. Phys. Lett. 81 3783 3785 1:CAS:528:DC%2BD38Xos1Sgtbk%3D.
130. D. Ge V. Domnich T. Juliano E.A. Stach Y. Gogotsi 2004 Structural Damage in Boron Carbide under Contact Loading Acta Mat. 52 3921 3927 1:CAS:528:DC%2BD2cXlsFers74%3D.
131. X.Q. Yan W.J. Li T. Goto M.W. Chen 2006 Raman Spectroscopy of Pressure-Induced Amorphous Boron Carbide Appl. Phys. Lett. 88 131905 (3 p.).
132. D. Ghosh G. Subhash C.H. Lee Y.K. Yap 2007 Strain-Induced Formation of Carbon and Boron Clusters in Boron Carbide during Dynamic Indentation Appl. Phys. Lett. 91 061910 (3 p.).
133. G. Fanchini J.W. McCauley M. Chhowalla 2006 Behavior of Disordered Boron Carbide under Stress Phys. Rev. Lett. 97 035502 (4 p.).
134. T. Fujii Y. Mori H. Hyodo K. Kimura 2010 X-Ray Diffraction Study of B4C under High Pressure J. Phys.: Conf. Ser. 215 012011 (4 p.).
135. 12 Icosahedra Phys. Rev. Lett. 94 015504 (4 p.).
136. R. Zallen 1968 Symmetry and Reststrahlen in Elemental Crystals Phys. Rev. B 173 824 832 1:CAS:528:DyaF1cXkvVWqtL4%3D.
137. K. Shirai S. Gonda 1996 Polar Vibrations and the Effective Charges of the Icosahedral Boron Solid J. Phys. Chem. Solids 57 109 123 1:CAS:528: DyaK28XisVCluw%3D%3D. (Pubitemid 126350884)
138. R. D. King-Smith D. Vanderbilt 1993 Theory of Polarization of Crystalline Solids Phys. Rev. B 47 1651 1654 1:CAS:528:DyaK3sXlvFeiu7o%3D.
139. W. Weber 1977 Adiabatic Bond Charge Model for the Phonons in Diamond, Si, Ge, and α-Sn Phys. Rev. B 15 4789 4803 1:CAS:528:DyaE2sXksVKrsrk%3D.
140. S. Go H. Bilz M. Cardona 1975 Bond Charge, Bond Polarizability, and Phonon Spectra in Semiconductors Phys. Rev. Lett. 34 580 583 1:CAS:528:DyaE2MXhs1Cjurs%3D.
141. K. Shirai S. Gonda 1996 The Dynamic Effective Charges of Icosahedral Boron by the Bond-Charge Model Physica B 219-220 336 338. (Pubitemid 126386918)
142. K. Shirai 1997 Central and Non-Central Forces on the Lattice Dynamics of Boron-Rich Solids: Bonding Nature of Icosahedral Boron Solids J. Solid State Chem. 133 215 223 1:CAS:528:DyaK2sXns1ymsLo%3D.
143. 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.
144. W. Weber M.F. Thorpe 1975 Vibrations in Icosahedral Boron Molecules and in Elemental Boron Solids J. Phys. Chem. Solids 36 967 974 1:CAS:528: DyaE2MXltl2hsbg%3D.
145. C.L. Beckel M. Yousaf M.Z. Fuka S.Y. Raja N. Lu 1991 Lattice Vibrations of the Icosahedral Solid α-Boron Phys. Rev. B 44 2535 2552 1:CAS:528:DyaK3MXlsVGgs7o%3D.
146. K. Shirai H. Katayama-Yoshida 1998 The Narrow Raman Linewidth of a Vibrational Mode of α-Rhombohedral Boron and Its Anharmonic Effects J. Phys. Soc. Jpn. 67 3801 3808 1:CAS:528:DyaK1cXnvFyrtro%3D.
147. W. Richter K. Ploog 1975 Raman-Active Phonons in α-Boron Phys. Status Solidi B 68 201 205 1:CAS:528:DyaE2MXhs1ahsb0%3D.
148. D.R. Tallant T.L. Aselage A.N. Campbell D. Emin 1989 Boron Carbide Structure by Raman Spectroscopy Phys. Rev. B 40 5649 5656 1:CAS:528: DyaK3cXivVeltg%3D%3D.
149. 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.
150. K. Shirai 1997 The Elastic Properties and the Mechanical Stability of Icosahedral Boron Crystals Phys. Rev. B 55 12235 12243 1:CAS:528: DyaK2sXjt1GitLc%3D.
151. M.F. Thorpe 1995 Bulk and Surface Floppy Modes J. Non-Cryst. Solids 182 135 142 1:CAS:528:DyaK2MXjvVWjtb4%3D.
152. 4 under Pressure Phys. Status Solidi B 235 321 325 1:CAS:528:DC%2BD3sXhsVOnuro%3D.
153. T. Kume T. Fukushima S. Sasaki H. Shimizu H. Fukuoka S. Yamanaka 2007 Raman Study of Semiconductor Clathrates under High Pressure Phys. Status Solidi B 244 352 356 1:CAS:528:DC%2BD2sXhtFSmur0%3D.
154. 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.
155. K. Shirai H. Katayama-Yoshida 2000 Effects of the Geometries of Boron-Rich Crystals on the Lattice Dynamics J. Solid State Chem. 154 20 25 1:CAS:528:DC%2BD3cXosVyktbg%3D.
156. K. Shirai H. Katayama-Yoshida 1999 Anharmonicities in Optical Spectra of α-Rhombohedral Boron Physica B 263-264 791 794.
157. 12 Cluster in β-Rhombohedral Boron J. Solid State Chem. 133 178 181 1:CAS:528: DyaK2sXns1yms7g%3D.
158. M. Takeda A. Hori H. Yamashida K. Kimura 1993 Possibility of Semiconducting Quasicrystal in Boron-Rich Solids Mater. Tran. 34 128 134 1:CAS:528:DyaK3sXks1Sit7o%3D.
159. M. Widom M. Mihalkovic 2008 Symmetry-Broken Crystal Structure of Elemental Boron at Low Temperature Phys. Rev. B 77 064113 (8 p.).
160. M.J. van Setten M.A. Uijttewaal G.A. de Wijs A. de Groot 2007 Thermodynamic Stability of Boron: The Role of Defects and Zero Point Motion J. Am. Chem. Soc. 129 2458 2465.
161. T. Ogitsu F. Gygi J. Reed Y. Motome E. Sxhwegler G. Galli 2009 Imperfect Crystal and Unusual Semiconductor: Boron, a Frustrated Element J. Am. Chem. Soc. 131 1903 1909 1:CAS:528:DC%2BD1MXhtVSqsrc%3D.
162. O.A. Golikova 1979 Boron and Boron-Based Semiconductors Phys. Status Solidi A 51 11 40 1:CAS:528:DyaE1MXhs1Smt7c%3D.
163. O.A. Golikova 1991 Boron-Rich Borides as the Models of Amorphous Semiconductors AIP Conf. Proc. 231 108 116 1:CAS:528:DyaK3MXlvFGjtrs%3D.
164. H.L. Yakel 1975 The Crystal Structure of a Boron-Rich Boron Carbide Acta Crystallogr. B 31 1797 1806.
165. 3-x : Bonding of Intericosahedral Chains Phys. Rev. B 56 3122 3129 1:CAS:528:DyaK2sXlsV2qsbY%3D.
166. K. Shirai I. Hamada H. Katayama-Yoshida 2006 Vibration Problem of H in Silicon Physica B 376-377 41 44.
167. D.J. Chadi K.J. Chang 1988 Metastability of the Isolated Arsenic-Antisite Defect in GaAs Phys. Rev. Lett. 60 2187 2190 1:CAS:528:DyaL1cXltlGhsrw%3D.
168. H. Dekura K. Shirai A. Yanase 2009 Metallization of α-Boron by Hydrogen Doping J. Phys.: Conf. Ser. 176 012005 (10 p.).
169. H. Werheit K. de Groot W. Malkemper T. Lundstroem 1981 On n-Type α-Rhombohedral Boron J. Less-Common Metals 82 163 168 1:CAS:528: DyaL38XpsFKhtQ%3D%3D.
170. H. Matsuda T. Nakayama K. Kimura Y. Murakami H. Suematsu M. Kobayashi I. Higashi 1995 Structural and Electronic Properties of Li- and Cu-Doped β-Rhombohedral Boron Constructed from Icosahedral and Truncated Icosahedral Clusters Phys. Rev. B 52 6102 6110 1:CAS:528:DyaK2MXnslOhs7Y%3D.
171. T. Nakayama H. Matsuda K. Kimura H. Ino 1997 Mössbauer Spectroscopy and Electrical Conductivity of Fe-Doped β-Rhombohedral Boron J. Solid State Chem. 133 342 346 1:CAS:528:DyaK2sXns1ymtro%3D.