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The equations of state and phase transition of ZnTe in zinc blende (ZB) and cinnabar (CB) structures under high pressure are investigated by the projected augmented wave method in the scheme of density functional theory. The primitive cell volumes, electronic structures and optical properties are also predicted before and after phase transition. The variations of the calculated total energy with volume, for the structures of ZB and CB, yield the information about the static equation of state and phase stability. The results show that the ZB phase of ZnTe has lower energy, and is more stable than its CB phase. The pressure-induced transition occurs along the common tangent line connecting the tangential points on the two enthalpy-volume curves. The calculations show that the phase transition pressure is 8.6 GPa from the ZB structure to the CB structure. The value is also compatible with those of other available theoretical and experimental results. Just before the ZB phase is transferred to the CB phase at about 8.6 GPa, the volume is reduced by 13.0% relative to the former volume at the ambient pressure condition. The calculated critical volumes and volume compressibilities by using two methods agree well with other results in the literature. The lattice parameters and equations of state of the two structures are also obtained. Metallization case of other similar materials such as ZnS caused by high pressure does not occur here. The CB phase has the behavior of indirect band gap with 0.98 eV along the symmetry of GK. After phase transition, the distributions of density of states of Zn and Te atoms of the CB structure shift towards lower energy, especially in the conduction band bottom, and the band gap decreases. Energy level overlapping is more obvious in the CB structure, and orbital hybridizations still exist, that is the reason why it is the stable phase under high pressure condition. Stronger orbital hybridization helps the transitions between Te 5p and Zn 3d electrons. The main peak of imaginary part of dielectric constant is enhanced apparently with abnormal red shift, while other two peaks disappear at the same time. Macroscopic dielectric constant of ZB structure decreases as pressure increases. For CB structure, the macroscopic dielectric constant with 13.60 eV is not affected by pressure. The results provide a theoretical basis for the polarization research of ZnTe material in static electric field under high pressure.
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Keywords:
- density functional theory /
- structural phase transition /
- electronic structure /
- optical property
[1] Mitchell D W, Das T P 1993 Phys. Rev. B 48 16449
[2] Bozzini B, Baker M A, Cavallotti P L, Cerri E, Lenardi C 2000 Thin Solid Films 361 388
[3] Ishizaki T, Ohtomo T, Fuwa A 2004 J. Phys. D: Appl. Phys. 37 255
[4] Dubrovinsky L, Dubrovinskaia N, Prakapenka V B, Abakumov A M 2012 Nat. Commun. 3 1163
[5] Tan J J, Ji G F, Chen X R, Gou Q Q 2010 Commun. Theor. Phys. 53 1160
[6] Samara G A, Drickamer H G 1962 J. Phys. Chem. Solids 23 124
[7] Camacho J, Loa I, Cantarero A, Syassen K 2002 J. Phys.: Condens. Matter 14 739
[8] Nelmes R J, Mcmahon M I, Wright N G, Allan D R 1994 Phys. Rev. Lett. 73 1805
[9] Lee G D, Ihm J 1996 Phys. Rev. B 53 7622
[10] Soykan C, zdemir Kart S 2012 J. Alloys Compd. 529 148
[11] Cui X Y, Hu T J, Yang J, Han Y H, Li Y, Liu C L, Wang Y, Liu B, Ren W B, Su N N, Liu H W, Gao C X 2011 Phys. Status Solidi C 8 1676
[12] Biering S, Schwerdtfeger P 2012 J. Chem. Phys. 137 034705
[13] Wang J R, Zhu J, Hao Y J, Ji G F, Xiang G, Zou Y C 2014 Acta Phys. Sin. 63 186401 (in Chinese) [王金荣, 朱俊, 郝彦军, 姬广富, 向钢, 邹洋春 2014 63 186401]
[14] Blch P E 1994 Phys. Rev. B 50 17953
[15] Perdew J P 1983 Phys. Rev. Lett. 51 1884
[16] Kresse G, Joubert D 1999 Phys. Rev. B 59 1758
[17] Kresse G, Hafner J 1993 Phys. Rev. B 47 558
[18] Kresse G, Hafner J 1994 Phys. Rev. B 49 14251
[19] Kresse G, Furthmuller J 1996 Comput. Mater. Sci. 6 15
[20] Jaffe J E, Hess A C 1993 Phys. Rev. B 48 7903
[21] Madelung O 1982 Numerical Data and Functional Relationship in Science and Technology (Berlin: Springer-Verlag) pp34-36
[22] McMahon M, Nelmes R J, Wright N G, Allan D R 1994 High-pressure Science and Technology Colorado Springs, USA, June 28-July 2, 1993 p633
[23] Franco R, Mori-Snchez P, Recio J M 2003 Phys. Rev. B 68 195208
[24] Li J H, Cui Y S, Zeng X H, Chen G B 2013 Acta Phys. Sin. 62 077102 (in Chinese) [李建华, 崔元顺, 曾祥华, 陈贵宾 2013 62 077102]
[25] Stampfl C 1999 Phys. Rev. B 59 5521
[26] Karazhanov S Z, Ravindran P, Kjekshus A, Fjellvg H, Svensson B G 2007 Phys. Rev. B 75 155104
[27] Strssner K, Ves S, Kim C K, Cardona M 1987 Solid State Commun. 61 275
[28] Huang K, Han R Q 1988 Solid-State Physics ( Beijing: Higher Education Press) p438 (in Chinese) [黄昆, 韩汝琦 1988 固体物理学 (北京: 高等教育出版社) 第438页]
[29] Shen X C 1992 The Spectrum and Optical Property of Semiconductor ( Beijing: Science Press) p76 (in Chinese) [沈学础 1992 半导体光谱和光学性质 (北京: 科学出版社) 第76页]
[30] Feng J, Xiao B, Chen J C 2007 Acta Phys. Sin. 56 5990 (in Chinese) [冯晶, 肖冰, 陈敬超 2007 56 5990]
[31] Khenata R, Bouhemadou A, Sahnoun M, Reshak Ali H, Baltache H, Rabah M 2006 Comput. Mater. Sci. 38 29
[32] Kootstra F, de Boeij P L, Snijders J C 2000 Phys. Rev. B 62 7071
[33] Bilal M, Shafiq M, Ahmad I, Khan I 2014 J. Semicond. 35 0720011
[34] Hu Y J, He K H 2014 Chin. J. High Pressure Phys. 28 641 (in Chinese) [胡永金, 何开华 2014 高压 28 641]
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[1] Mitchell D W, Das T P 1993 Phys. Rev. B 48 16449
[2] Bozzini B, Baker M A, Cavallotti P L, Cerri E, Lenardi C 2000 Thin Solid Films 361 388
[3] Ishizaki T, Ohtomo T, Fuwa A 2004 J. Phys. D: Appl. Phys. 37 255
[4] Dubrovinsky L, Dubrovinskaia N, Prakapenka V B, Abakumov A M 2012 Nat. Commun. 3 1163
[5] Tan J J, Ji G F, Chen X R, Gou Q Q 2010 Commun. Theor. Phys. 53 1160
[6] Samara G A, Drickamer H G 1962 J. Phys. Chem. Solids 23 124
[7] Camacho J, Loa I, Cantarero A, Syassen K 2002 J. Phys.: Condens. Matter 14 739
[8] Nelmes R J, Mcmahon M I, Wright N G, Allan D R 1994 Phys. Rev. Lett. 73 1805
[9] Lee G D, Ihm J 1996 Phys. Rev. B 53 7622
[10] Soykan C, zdemir Kart S 2012 J. Alloys Compd. 529 148
[11] Cui X Y, Hu T J, Yang J, Han Y H, Li Y, Liu C L, Wang Y, Liu B, Ren W B, Su N N, Liu H W, Gao C X 2011 Phys. Status Solidi C 8 1676
[12] Biering S, Schwerdtfeger P 2012 J. Chem. Phys. 137 034705
[13] Wang J R, Zhu J, Hao Y J, Ji G F, Xiang G, Zou Y C 2014 Acta Phys. Sin. 63 186401 (in Chinese) [王金荣, 朱俊, 郝彦军, 姬广富, 向钢, 邹洋春 2014 63 186401]
[14] Blch P E 1994 Phys. Rev. B 50 17953
[15] Perdew J P 1983 Phys. Rev. Lett. 51 1884
[16] Kresse G, Joubert D 1999 Phys. Rev. B 59 1758
[17] Kresse G, Hafner J 1993 Phys. Rev. B 47 558
[18] Kresse G, Hafner J 1994 Phys. Rev. B 49 14251
[19] Kresse G, Furthmuller J 1996 Comput. Mater. Sci. 6 15
[20] Jaffe J E, Hess A C 1993 Phys. Rev. B 48 7903
[21] Madelung O 1982 Numerical Data and Functional Relationship in Science and Technology (Berlin: Springer-Verlag) pp34-36
[22] McMahon M, Nelmes R J, Wright N G, Allan D R 1994 High-pressure Science and Technology Colorado Springs, USA, June 28-July 2, 1993 p633
[23] Franco R, Mori-Snchez P, Recio J M 2003 Phys. Rev. B 68 195208
[24] Li J H, Cui Y S, Zeng X H, Chen G B 2013 Acta Phys. Sin. 62 077102 (in Chinese) [李建华, 崔元顺, 曾祥华, 陈贵宾 2013 62 077102]
[25] Stampfl C 1999 Phys. Rev. B 59 5521
[26] Karazhanov S Z, Ravindran P, Kjekshus A, Fjellvg H, Svensson B G 2007 Phys. Rev. B 75 155104
[27] Strssner K, Ves S, Kim C K, Cardona M 1987 Solid State Commun. 61 275
[28] Huang K, Han R Q 1988 Solid-State Physics ( Beijing: Higher Education Press) p438 (in Chinese) [黄昆, 韩汝琦 1988 固体物理学 (北京: 高等教育出版社) 第438页]
[29] Shen X C 1992 The Spectrum and Optical Property of Semiconductor ( Beijing: Science Press) p76 (in Chinese) [沈学础 1992 半导体光谱和光学性质 (北京: 科学出版社) 第76页]
[30] Feng J, Xiao B, Chen J C 2007 Acta Phys. Sin. 56 5990 (in Chinese) [冯晶, 肖冰, 陈敬超 2007 56 5990]
[31] Khenata R, Bouhemadou A, Sahnoun M, Reshak Ali H, Baltache H, Rabah M 2006 Comput. Mater. Sci. 38 29
[32] Kootstra F, de Boeij P L, Snijders J C 2000 Phys. Rev. B 62 7071
[33] Bilal M, Shafiq M, Ahmad I, Khan I 2014 J. Semicond. 35 0720011
[34] Hu Y J, He K H 2014 Chin. J. High Pressure Phys. 28 641 (in Chinese) [胡永金, 何开华 2014 高压 28 641]
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