| CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES |
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First-Principles Study of Structural Stabilities, Electronic and Optical Properties of SrF2 under High Pressure |
| HAO Ai-Min1,2, YANG Xiao-Cui3, LI Jie1, XIN Wei1,2, ZHANG Su-Hong1, ZHANG Xin-Yu1, LIU Ri-Ping1 |
| 1State Key Laboratory for Metastable Materials Science and Technology, Yanshan University, Qinhuangdao 0660042Department of Mathematics and Physics, Hebei Normal University of Science and Technology, Qinhuangdao 0660043Department of Physics, Baicheng Normal College, Baicheng 137000 |
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| Cite this article: |
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HAO Ai-Min, YANG Xiao-Cui, LI Jie et al 2009 Chin. Phys. Lett. 26 077103 |
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Abstract An investigation of structural stabilities, electronic and optical properties of SrF2 under high pressure is conducted using a first-principles calculation based on density functional theory (DFT) with the plane wave basis set as implemented in the CASTEP code. Our results predict that the second high-pressure phase of SrF2 is of a Ni2In-type structure, and demonstrate that the sequence of the pressure-induced phase transition of SrF2 is the fluorite structure (Fm3m) to the PbCl2-type structure (Pnma), and to the Ni2In-type phase (P63/mmc). The first and second phase transition pressures are 5.77 and 45.58GPa, respectively. The energy gap increases initially with pressure in the Fm3m, and begins to decrease in the Pnma phases at 30GPa. The band gap overlap metallization does not occur up to 210GPa. The pressure effect on the optical properties is discussed.
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| Keywords:
71.15.Mb
61.50.Ks
81.40.Tv
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Received: 11 February 2009
Published: 02 July 2009
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| PACS: |
71.15.Mb
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(Density functional theory, local density approximation, gradient and other corrections)
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61.50.Ks
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(Crystallographic aspects of phase transformations; pressure effects)
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81.40.Tv
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(Optical and dielectric properties related to treatment conditions)
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[1] Samara G A 1976 Phys. Rev. B 13 4529
[2] Leger J M, Haines J, Atouf A, Schulte O and Hull S 1995 Phys. Rev. B 52 13247
[3] Ayala A P 2001 J. Phys.: Condens. Matter 1311741
[4] Barth J, Johnson R L, Cardona M, Fuchs D and Bradshaw A M1990 Phys. Rev. B 41 3291
[5] Kourouklis G A and Anastassakis E 1986 Phys. Rev. B 34 1233
[6] Francisco E, Blanco M A and Sanjurjo G 2001 Phys.Rev. B 63 094107
[7] Kanchana V, Vaitheeswaran G and Rajagopalan M 2003 Physica B 328 283
[8] Kanchana V, Vaitheeswaran G and Rajagopalan M 2003 J.Alloys and Compounds 359 66
[9] Jiang H T, Pandey R, Darrigan C and R\'{erat M 2003 J. Phys.: Condens. Matter 15 709
[10] Khenata R, Daoudi B, Sahnoun M, Baltache H, R\'{erat M,Reshak A H, Bouhafs B, Abid H and Driz M 2005 Eur. Phys. J. B 47 63
[11] Wu X, Qin S and Wu Z Y 2006 Phys. Rev. B 73134103
[12] M\'{erawa M, Llunell M, Orlando R, Gelize-Duvignau M andDovesi R 2003 Chem. Phys. Lett. 368 7
[13] Wu C I, Hirose Y, Sirringhaus H and Kahn A 1997 Chem. Phys. Lett. 272 43
[14] Segall M D, Lindan P J D, Probert M J, Pickard C J,Hasnip P J, Clark S J and Payne M C 2002 J. Phys.: Condens.Matter 14 2717
[15] Perdew J P, Burke K and Ernzerhof M 1996 Phys. Rev.Lett. 77 3865
[16] Francis G P and Payne M C 1990 J. Phys.: Condens.Matter 2 4395
[17] Birch F 1978 J. Geophys. Res. 83 1257
[18] Kalpana G, Palanivel B and Rajagopalan M 1994 Phys.Rev. B 50 12318
[19] Wu X, Dong Y H, Qin S, Abbas M and Wu Z Y 2005 SolidState Commun. 136 416
[20] Sun S R and Dong Y H 2005 Phys. Rev. B 72174101
[21] Li Y W, Li B, Cui T, Li Y, Zhang L J, Ma Y M and Zou G T2008 J. Phys.: Condens. Matter 20 045211
[22] Ma Y M, Eremets M, Oganov A R, Xie Y, Trojan I, MedvedevS, Lyakhov A O, Valle M and Prakapenka V 2009 Nature 458182
[23] Hamann D R, Schluter M and Chiang C 1979 Phys. Rev.Lett. 43 1494
[24] Yang X C, Hao A M, Yang J, Han Y H, Peng G, Gao C X andZou G T 2008 Chin. Phys. Lett. 25 1807
[25] Zhang X Y, Chen Z W, Qi Y P, Feng Y, Zhao L, Qi L, Ma MZ, Liu R P and Wang W K 2007 Chin. Phys. Lett. 24 1032
[26] Guo X J, Xu B, Liu Z Y, Yu D L, He J L and Guo L C 2008 Chin. Phys. Lett. 25 2158 |
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