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We employ ab initio plane-wave pseudo potential density functional theory to calculate the equilibrium lattice parameters, elastic constants, anisotropies, Poisson's ratios, and the Cauchy violation under hydrostatic pressures of 060 GPa for BC5 with hexagonal P3m1 and tetragonal I4m2 structures. The results show that two structures are stable under high pressure and the incompressibility increases with pressure. In addition, the electron structures, the total and the partial densities of states are also calculated. BC5 is found to be metallic with band gap, unlike other B-C compounds. The material properties of BC5 are mainly determined by B 2p1 and C 2p2 electronic states together. All these show that BC5 is an unusual super hard material, and it may be a potential candidate for diamond at high temperature. The given density of states indicates the covalent hybridization between B and C atoms in this compound. The pressure slightly influences the density of states and the band gap, indicating stability under high pressure. We also find that pressure has no influence on the density of states near Fermi level and the band gap, except for slight shifts of the bands. It can be further inferred that BC5 will have good stability under high pressure.
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Keywords:
- BC5 /
- first-principles /
- mechanical properties
[1] Cohen M L 1985 Phys. Rev. B 32 7988
[2] Liu Y L, Kong F J, Yang B W, Jiang G 2007 Atca Phys. Sin. 56 5413 (in Chinese) [刘以良, 孔凡杰, 杨缤维, 蒋刚 2007 56 5413]
[3] Liu Y Y, Bauer-Grosse E, Zhang Q Y 2007 Atca Phys. Sin. 56 6572(in Chinese)[刘燕燕, E. Bauer-Grosse, 张庆瑜 2007 56 6572]
[4] Novikov N V 2005 J. Mater. Proc. Tech. 161 169
[5] Chung H Y, Weinberger M B, Levine J B 2007 Science 316 436
[6] Kaner R B, Gilman J J, Tolbert S H 2005 Science 308 1268
[7] Knittle E, Kaner R B, Jeanloz R, Cohen M L 1995 Phys. Rev. B 51 12149
[8] Hao Y J, Cheng Y,Wang Y J, Chen X R 2007 Chin. Phys. 16 217
[9] Zhu X L, Li D H, Cheng Y L 2008 Solid State Commun. 147 301
[10] Solozhenko V L, Andrault D, Fiquet G, Mezouar M, Rubie D C 2001 Appl. Phys. Lett. 78 1385
[11] Solozhenko V L, Dubrovinskaia N A, Dubrovinsky L S 2004 Appl. Phys. Lett. 85 1508
[12] Solozhenko V L, Kurakevych O O, Andrault D, Godec Y Le, Mezouar M 2009 Phys. Rev. Lett. 102 015506
[13] Calandra M, Mauri F 2008 Phys. Rev. Lett. 101 016401
[14] Yao Y, Tse J S, Klug D D 2009 Phys. Rev. B 80 094106
[15] Segall M D, Lindan P J D, Probert M J, Pickard C J, Hasnip P J, Clark S J, Payne M C 2002 J. Phys.: Condens. Matter 14 2717
[16] Ceperley D M, Alder B J 1990 Phys. Rev. B 41 7892
[17] Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[18] Ceperley D M, Alder B J 1980 Phys. Rev. Lett. 45 566
[19] Perdew J P, Zunger A 1981 Phys. Rev. B 23 5048
[20] Liang Y C, Zhang W Q, Zhao J Z, Chen L F 2009 Phys. Rev. B 80 113401
[21] Shao X 2010 Chin. Phys. Lett. 27 016101
[22] Teter D M 1998 MRS Bull. 23 22
[23] Peng F, Chen D, Yang X D 2009 Solid State Communications 149 2135
[24] Zhou W, Wu H, Yildirim T 2007 Phys. Rev. B 76 184113
[25] Sung C M, Sung M 1996 Mater. Chem. Phys. 43 1
[26] Born M 1940 Proc. Combridge Philos. Soc. 36 160
[27] Neumann G S, Stixrude L 1999 Phys. Rev. B 60 791
[28] Zha C S, Mao H-k W, Hemley R J 2004 Phys. Rev. B 70 174107
[29] Ledbetter H M 1973 J. Phys. Chem. Solids 34 721
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[1] Cohen M L 1985 Phys. Rev. B 32 7988
[2] Liu Y L, Kong F J, Yang B W, Jiang G 2007 Atca Phys. Sin. 56 5413 (in Chinese) [刘以良, 孔凡杰, 杨缤维, 蒋刚 2007 56 5413]
[3] Liu Y Y, Bauer-Grosse E, Zhang Q Y 2007 Atca Phys. Sin. 56 6572(in Chinese)[刘燕燕, E. Bauer-Grosse, 张庆瑜 2007 56 6572]
[4] Novikov N V 2005 J. Mater. Proc. Tech. 161 169
[5] Chung H Y, Weinberger M B, Levine J B 2007 Science 316 436
[6] Kaner R B, Gilman J J, Tolbert S H 2005 Science 308 1268
[7] Knittle E, Kaner R B, Jeanloz R, Cohen M L 1995 Phys. Rev. B 51 12149
[8] Hao Y J, Cheng Y,Wang Y J, Chen X R 2007 Chin. Phys. 16 217
[9] Zhu X L, Li D H, Cheng Y L 2008 Solid State Commun. 147 301
[10] Solozhenko V L, Andrault D, Fiquet G, Mezouar M, Rubie D C 2001 Appl. Phys. Lett. 78 1385
[11] Solozhenko V L, Dubrovinskaia N A, Dubrovinsky L S 2004 Appl. Phys. Lett. 85 1508
[12] Solozhenko V L, Kurakevych O O, Andrault D, Godec Y Le, Mezouar M 2009 Phys. Rev. Lett. 102 015506
[13] Calandra M, Mauri F 2008 Phys. Rev. Lett. 101 016401
[14] Yao Y, Tse J S, Klug D D 2009 Phys. Rev. B 80 094106
[15] Segall M D, Lindan P J D, Probert M J, Pickard C J, Hasnip P J, Clark S J, Payne M C 2002 J. Phys.: Condens. Matter 14 2717
[16] Ceperley D M, Alder B J 1990 Phys. Rev. B 41 7892
[17] Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[18] Ceperley D M, Alder B J 1980 Phys. Rev. Lett. 45 566
[19] Perdew J P, Zunger A 1981 Phys. Rev. B 23 5048
[20] Liang Y C, Zhang W Q, Zhao J Z, Chen L F 2009 Phys. Rev. B 80 113401
[21] Shao X 2010 Chin. Phys. Lett. 27 016101
[22] Teter D M 1998 MRS Bull. 23 22
[23] Peng F, Chen D, Yang X D 2009 Solid State Communications 149 2135
[24] Zhou W, Wu H, Yildirim T 2007 Phys. Rev. B 76 184113
[25] Sung C M, Sung M 1996 Mater. Chem. Phys. 43 1
[26] Born M 1940 Proc. Combridge Philos. Soc. 36 160
[27] Neumann G S, Stixrude L 1999 Phys. Rev. B 60 791
[28] Zha C S, Mao H-k W, Hemley R J 2004 Phys. Rev. B 70 174107
[29] Ledbetter H M 1973 J. Phys. Chem. Solids 34 721
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