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We systematically investigate the equilibrium energy, the density of states, and the elastic property of solid CO2 by the plane wave pseudo-potential method in the generalized gradient approximation and local density approximation based on the density function theory. The calculated lattice parameters of α-quartz are consistent with other calculation values. The equilibrium energy calculation indicates that β-cristobalite structure is more stable under the ambient condition, which is consistent with the results reported in other reffrences.The computation results of elastic constants show that they are elastically stable in structure exception for stishovite and cubic-pyrite. The hardness values for these structures are evaluated according to the intrinsic hardness calculation theory of covalent crystal based on the Mulliken overlap population. The results indicate that none of these phases are of superhard material. Furthermore, we clarify the stereochemical effect of the lone-pair electrons on the hardness of the solid CO2.
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Keywords:
- first-principles calculation /
- solid dioxide /
- electronic structure /
- hardness
[1] Iota V, Yoo C S 2001 Phys. Rev. Lett. 86 5922
[2] Aoki K, Yamawaki H, Sakashita M, Gotoh Y, Takemura K 1994 Science 263 356
[3] Yoo C S, Iota V, Cynn H 2001 Phys. Rev. Lett. 86 444
[4] Iota V, Yoo C S, Cynn H 1999 Science 283 1510
[5] Iota V, Yoo C S, Klepeis J H 2007 Nat. Mater. 6 34
[6] Gorelli F A, Giordano V M, Salvi P R, Bini R 2004 Phys. Rev. Lett. 93 205503
[7] Sera S, Corazon C, Chiarotti G L, Scandolo S, Tosatti E 1999 Science 284 788
[8] Dong J J, Tomfohr J K, Sankey O F 2000 Phys. Rev. B 61 5967
[9] Yoo C S, Cynn H, Gygi F, Lota V, Nicol M, Carlson S, Huserman D, Maihiot C 1999 Phys. Rev. Lett. 83 5527
[10] Holm B, Ahuja R, Belonoshko A 2000 Phys. Rev. Lett. 85 1258
[11] Dong J J, Tomfohr J K, Sankey O F 2000 Phys. Rev. B 62 14685
[12] Montoya J A, Rousseau R, Snatoro M 2008 Phys. Rev. Lett. 100 163002
[13] Leger J M, Haines J, Schmidt M 1996 Nature 383 401
[14] MATERIAL STUDIOS 4.0 2005 Accelrys Software Inc.
[15] Wright A F, Leadbetter A J 1975 Philos. Mag. 31 1391
[16] Xu H B, Wang Y X 2009 Acta Phys. Sin. 58 5645 (in Chinese)[许红斌、王渊旭 2009 58 5645]
[17] Wang Y X, Xu H B, Zhao W J 2010 Chin. Phys. B 19 016201
[18] Hill R 1952 Proc. Phys. Soc. 65 349
[19] Pugh S F 1954 Philos. Mag. 45 823
[20] Ravindran P, Fast L, Korzhavyi P A, Johansson B, Wills J, Eriksson O 1998 J. Appl. Phys. 84 4891
[21] Deng Z H, Yan J F, Yun J N, Zhang Z Y 2010 Chin. Phys. B 19 017101
[22] Li G Q 2010 Chin. Phys. B 19 017201
[23] Gao F M 2006 Phys. Rev. B 73 132104
-
[1] Iota V, Yoo C S 2001 Phys. Rev. Lett. 86 5922
[2] Aoki K, Yamawaki H, Sakashita M, Gotoh Y, Takemura K 1994 Science 263 356
[3] Yoo C S, Iota V, Cynn H 2001 Phys. Rev. Lett. 86 444
[4] Iota V, Yoo C S, Cynn H 1999 Science 283 1510
[5] Iota V, Yoo C S, Klepeis J H 2007 Nat. Mater. 6 34
[6] Gorelli F A, Giordano V M, Salvi P R, Bini R 2004 Phys. Rev. Lett. 93 205503
[7] Sera S, Corazon C, Chiarotti G L, Scandolo S, Tosatti E 1999 Science 284 788
[8] Dong J J, Tomfohr J K, Sankey O F 2000 Phys. Rev. B 61 5967
[9] Yoo C S, Cynn H, Gygi F, Lota V, Nicol M, Carlson S, Huserman D, Maihiot C 1999 Phys. Rev. Lett. 83 5527
[10] Holm B, Ahuja R, Belonoshko A 2000 Phys. Rev. Lett. 85 1258
[11] Dong J J, Tomfohr J K, Sankey O F 2000 Phys. Rev. B 62 14685
[12] Montoya J A, Rousseau R, Snatoro M 2008 Phys. Rev. Lett. 100 163002
[13] Leger J M, Haines J, Schmidt M 1996 Nature 383 401
[14] MATERIAL STUDIOS 4.0 2005 Accelrys Software Inc.
[15] Wright A F, Leadbetter A J 1975 Philos. Mag. 31 1391
[16] Xu H B, Wang Y X 2009 Acta Phys. Sin. 58 5645 (in Chinese)[许红斌、王渊旭 2009 58 5645]
[17] Wang Y X, Xu H B, Zhao W J 2010 Chin. Phys. B 19 016201
[18] Hill R 1952 Proc. Phys. Soc. 65 349
[19] Pugh S F 1954 Philos. Mag. 45 823
[20] Ravindran P, Fast L, Korzhavyi P A, Johansson B, Wills J, Eriksson O 1998 J. Appl. Phys. 84 4891
[21] Deng Z H, Yan J F, Yun J N, Zhang Z Y 2010 Chin. Phys. B 19 017101
[22] Li G Q 2010 Chin. Phys. B 19 017201
[23] Gao F M 2006 Phys. Rev. B 73 132104
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