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We employ ab initio plane-wave pseudopotential density functional theory to calculate the coordinates， equilibrium lattice parameters，bulk modulus，shear modulus and elastic constant of PtN2，and those calculated results agree well with the other experimental data and the published theoretical data. The curve of volume dependence of energy indicates the energy of STAAstructure is lower than that of pyrite structure. According to our result and the experimental criterion raised by Pugh, we come to the conclusion that the PtN2 is a very hard and fragile material. But when the pressure increases, the PtN2 becomes malleable gradually. It is revealed that the pyrite structure of the PtN2 is a semiconductor and the STAA structure of the PtN2 is a conductor by analyzing their density of states and band structure.
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Keywords:
- PtN2 /
- first-principles /
- mechanical properties
[1] ［1］Eremet M I, Gavriliuk A G, Trojan I A, Dzivenko D A, Boehler R 2004 Nature Material 3 294
[2] ［2］Liu A Y, Cohen M L 1989 Science 245 841
[3] ［3］Perlin P, Jauberthie-Carllon C, Paulltie J, Miguel A S, Grzegory I, Polian A 1992 Phys. Rev. B 45 83
[4] ［4］Grossman J C, Mizel A, Cote M, Cohen M L 1999 Phys. Rev. B 0 6343
[5] ［5］Mattesini M, Ahuja R, Johansson B 2003 Phys. Rev. B 68 184108
[6] ［6］Li C B, Li M K, Yin D, Liu F Q, Fan X J 2005 Chin. Phys. 14 2287
[7] ［7］Liu Y L, Kong F J, Yang B W, Jiang G 2007 Acta Phys. Sin. 56 5413 （in Chinese）［刘以良、孔凡杰、杨缤维、蒋刚 2007 56 5413］
[8] ［8］Liu Y Y, Bauer-Grosse E, Zhang Q Y 2007 Acta Phys. Sin. 56 6572 （in Chinese）［刘燕燕、E.Bauer-Grosse、张庆瑜 2007 56 6572］
[9] ［9］Chung H Y, Weinberger M B, Levine J B, Kavner A, Yang J M, Tolbert S H, Kaner R B 2007 Science 316 436
[10] ］Fan C Z, Zeng S Y, Wang Y X, Yao Y G, Zhang P, Liu R P, Wang W K 2007 Phys. 36 221（in Chinese）［范长增、曾松岩、王渊旭、 姚裕贵、张平、王文魁 2007 物理 36 221］
[11] ］Fu H Z, Liu W F, Peng F, Gao T 2009 Physica B 404 41
[12] ］Chen Z W, Guo X J, Liu Z Y, Ma M Z, Jing Q, Li G, Zhang X Y, Li L X, Wang q, Tian Y J, Liu R P 2007 Phys. Rev. B 75 054103
[13] ］Young A F, Montoya J A, Sanloup C, Lazzeri M, Gregoryanz E, Scandolo S 2006 Phys. Rev. B 73 153102
[14] ］Aberg D, Sadigh B, Crowhurst J, Goncharov A F 2008 Phys. Rev. Lett. 100 095501
[15] ］Hamann D R, Schluter M, Chiang C 1979 Phys. Rev. Lett. 43 20
[16] ］Ceperley D M 1980 Phys. Rev. Lett. 45 7
[17] ］Yu R, Zhan Q, Zhang X F 2006 Appl. Phys. Lett. 88 051913
[18] ］Gou H Y, Hou L, Zhang J W, Sun G F, Gao L H, Gao F M 2006 Appl. Phys. Lett. 89 141910
[19] ］Sung C M, Sung M, 1996 Mater. Chem. Phys. 43 1
[20] ］Haines J, Leger J M, Boequillon G. 2001 Annu. Rev. Mater. Science 31 1
[21] ］Wang H.Y, Chen X R, Zhu W J, Cheng Y 2005 Phys. Rev. B 72 172502
[22] ］Zhou O, Zhu Q, Fischer J E, Coustel N, Vaughan G B M, Heiney P A, McCauley J P, Smith A B 1992 Science 255 833
[23] ］Zhu X L, Li D H, Cheng X L 2008 Solid State Communicates 147 301
[24] ］Chen C B, Cui T, Liu Z M, Zou G T, Wei M F, Chen C A 2005 High Pressure Phys. 19 4 （in Chinese）［陈长波、崔田、刘志明、邹广田、韦孟伏、陈长安 2005 高压 19 4］
[25] ］Pugh S F. 1954 Philos Mag 45 823
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[1] ［1］Eremet M I, Gavriliuk A G, Trojan I A, Dzivenko D A, Boehler R 2004 Nature Material 3 294
[2] ［2］Liu A Y, Cohen M L 1989 Science 245 841
[3] ［3］Perlin P, Jauberthie-Carllon C, Paulltie J, Miguel A S, Grzegory I, Polian A 1992 Phys. Rev. B 45 83
[4] ［4］Grossman J C, Mizel A, Cote M, Cohen M L 1999 Phys. Rev. B 0 6343
[5] ［5］Mattesini M, Ahuja R, Johansson B 2003 Phys. Rev. B 68 184108
[6] ［6］Li C B, Li M K, Yin D, Liu F Q, Fan X J 2005 Chin. Phys. 14 2287
[7] ［7］Liu Y L, Kong F J, Yang B W, Jiang G 2007 Acta Phys. Sin. 56 5413 （in Chinese）［刘以良、孔凡杰、杨缤维、蒋刚 2007 56 5413］
[8] ［8］Liu Y Y, Bauer-Grosse E, Zhang Q Y 2007 Acta Phys. Sin. 56 6572 （in Chinese）［刘燕燕、E.Bauer-Grosse、张庆瑜 2007 56 6572］
[9] ［9］Chung H Y, Weinberger M B, Levine J B, Kavner A, Yang J M, Tolbert S H, Kaner R B 2007 Science 316 436
[10] ］Fan C Z, Zeng S Y, Wang Y X, Yao Y G, Zhang P, Liu R P, Wang W K 2007 Phys. 36 221（in Chinese）［范长增、曾松岩、王渊旭、 姚裕贵、张平、王文魁 2007 物理 36 221］
[11] ］Fu H Z, Liu W F, Peng F, Gao T 2009 Physica B 404 41
[12] ］Chen Z W, Guo X J, Liu Z Y, Ma M Z, Jing Q, Li G, Zhang X Y, Li L X, Wang q, Tian Y J, Liu R P 2007 Phys. Rev. B 75 054103
[13] ］Young A F, Montoya J A, Sanloup C, Lazzeri M, Gregoryanz E, Scandolo S 2006 Phys. Rev. B 73 153102
[14] ］Aberg D, Sadigh B, Crowhurst J, Goncharov A F 2008 Phys. Rev. Lett. 100 095501
[15] ］Hamann D R, Schluter M, Chiang C 1979 Phys. Rev. Lett. 43 20
[16] ］Ceperley D M 1980 Phys. Rev. Lett. 45 7
[17] ］Yu R, Zhan Q, Zhang X F 2006 Appl. Phys. Lett. 88 051913
[18] ］Gou H Y, Hou L, Zhang J W, Sun G F, Gao L H, Gao F M 2006 Appl. Phys. Lett. 89 141910
[19] ］Sung C M, Sung M, 1996 Mater. Chem. Phys. 43 1
[20] ］Haines J, Leger J M, Boequillon G. 2001 Annu. Rev. Mater. Science 31 1
[21] ］Wang H.Y, Chen X R, Zhu W J, Cheng Y 2005 Phys. Rev. B 72 172502
[22] ］Zhou O, Zhu Q, Fischer J E, Coustel N, Vaughan G B M, Heiney P A, McCauley J P, Smith A B 1992 Science 255 833
[23] ］Zhu X L, Li D H, Cheng X L 2008 Solid State Communicates 147 301
[24] ］Chen C B, Cui T, Liu Z M, Zou G T, Wei M F, Chen C A 2005 High Pressure Phys. 19 4 （in Chinese）［陈长波、崔田、刘志明、邹广田、韦孟伏、陈长安 2005 高压 19 4］
[25] ］Pugh S F. 1954 Philos Mag 45 823
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