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采用基于密度泛函理论的赝势投影缀加波方法, 对六种典型的二元晶体结构Rocksalt (RS), Cesiun-chloride (CC), Zinc-blende (ZB), Wurtzite (WZ), Iron-silicide (IS) 和Nickel-Arsenide (NA)的MnTe进行了计算研究. 通过比较六种结构的结合能, 确定了MnTe的基态结构是反铁磁的NA结构. 研究了这六种结构MnTe的电子结构、磁性, 并用Birch-Murnaghan状态方程拟合求得了各相结构的体弹性模量和相变压. 电子态密度表明, RS, CC和IS结构的MnTe为反铁磁导体, ZB, WZ和NA结构的MnTe均为反铁磁半导体.
[1] Shen X C, Ye H J, Kang L X, Tao F X 1985 Acta Phys. Sin. 34 1573 (in Chinese) [沈学础, 叶红娟, 康荔学, 陶凤翔 1985 物理学报 34 1573]
[2] Allen J W, Lucovsky G, Mikkelsen J C 1977 Solid State Commun. 24 367
[3] Banewicz J J, Heidelberg R F 1961 J. Phys. Chem. 65 615
[4] Goswami A, Mandale A B 1978 Jpn. J. Appl. Phys. 17 473
[5] Nakamura K, Kato Y, Akiyama T, Ito T, Freeman A J 2006 Phys. Rev. Lett. 96 047206
[6] Sharma R K, Singh G, Shul Y G, Kim H 2007 J. Phys. Condens. Mat. 390 314
[7] Szuszkiewicz W, Dynowska E, Witkowska B, Hennion B 2006 Phys. Rev. B 73 104403
[8] Wei S H, Zunger A 1987 Phys. Rev. B 35 2340
[9] Johnston W D, Sestrich D E 1961 J. Inorg. Nucl. Chem. 19 229
[10] Youn S J, Min B I, Freeman A J 2004 Phys. Status Solidi B 241 1411
[11] Kim B, Kim I., Min B K, Oh M, Park S, Lee H 2013 Electron. Mater. Lett. 9 477
[12] Podgorny M, Oleszkiewicz J 1983 J. Phys. C 16 2547
[13] Li Y B, Zhang Y Q, Sun N K, Zhang Q, Li D, Li J, Zhang Z D 2005 Phys. Rev. B 72 193308
[14] Masroura R, Hlil E K, Hamedoun M, Benyoussef A, Mounkachid O 2012 Chin. Phys. B 21 127101
[15] Snger I, Yakovlev D R, Kaminski B, Pisarev R V, Pavlov V V, Bayer M 2006 Phys. Rev. B 74 165208
[16] Segev D, Wei S H 2004 Phys. Rev. B 70 184401
[17] Wang Z H, Geng D Y, Gong W J, Li J, Li Y B, Zhang Z D 2012 Thin Solid Films 522 175
[18] Wang Z H, Geng D Y, Li J, Li Y B, Zhang Z D 2014 J. Mater. Sci. Technol. 30 103
[19] Long N H, Akai H 2007 J. Supercond. Nov. Magn. 20 473
[20] Tan G J, Shi F G, Hao S Q, Chi H, Bailey T P, Zhao L D, Uher C, Wolverton C, Dravid V P, Kanatzidis M G 2015 J. Am. Chem. Soc. 137 11507
[21] Payne M C, Teter M P, Allan D C, Arias T A, Joannopoulos J D 1992 Rev. Mod. Phys. 64 1045
[22] Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[23] Kresse G, Joubert D 1999 Phys. Rev. B 59 1758
[24] Adolph B, Furthmller J, Bechstedt F 2001 Phys. Rev. B 63 125108
[25] Blchl P E 1994 Phys. Rev. B 50 17953
[26] Kresse G, Hafner J 1993 Phys. Rev. B 47 558
[27] Kresse G, Hafner J 1994 Phys. Rev. B 49 14251
[28] Kresse G, Furthmller J 1996 Phys. Rev. B 54 11169
[29] Monkhorst H J, Pack J D 1976 Phys. Rev. B 13 5188
[30] Balzarotti A, Czyzyk M, Kisiel A, Motta N, Podgorny M, Zimnal-Starnawska M 1984 Phys. Rev. B 30 2295
[31] Yoder-Short D R, Debska U, Furdyna J K 1985 J. Appl. Phys. 58 4056
[32] Zhu L F, Liu B G 2009 Phys. Status Solidi B 246 1094
[33] Gonzalez S N, Przezdziecka E, Dynowska E, Boguslawski P, Kossut J 2004 Acta Phys. Pol. A 106 233
[34] Sato H, Taniguchi M, Mimura K, Senba S, Namatame H, Ueda Y 2000 Phys. Rev. B 61 10622
[35] Anisimov V I, Aryasetiawan F, Lichtenstein A I 1997 J. Phys. : Condens. Mat. 9 767
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[1] Shen X C, Ye H J, Kang L X, Tao F X 1985 Acta Phys. Sin. 34 1573 (in Chinese) [沈学础, 叶红娟, 康荔学, 陶凤翔 1985 物理学报 34 1573]
[2] Allen J W, Lucovsky G, Mikkelsen J C 1977 Solid State Commun. 24 367
[3] Banewicz J J, Heidelberg R F 1961 J. Phys. Chem. 65 615
[4] Goswami A, Mandale A B 1978 Jpn. J. Appl. Phys. 17 473
[5] Nakamura K, Kato Y, Akiyama T, Ito T, Freeman A J 2006 Phys. Rev. Lett. 96 047206
[6] Sharma R K, Singh G, Shul Y G, Kim H 2007 J. Phys. Condens. Mat. 390 314
[7] Szuszkiewicz W, Dynowska E, Witkowska B, Hennion B 2006 Phys. Rev. B 73 104403
[8] Wei S H, Zunger A 1987 Phys. Rev. B 35 2340
[9] Johnston W D, Sestrich D E 1961 J. Inorg. Nucl. Chem. 19 229
[10] Youn S J, Min B I, Freeman A J 2004 Phys. Status Solidi B 241 1411
[11] Kim B, Kim I., Min B K, Oh M, Park S, Lee H 2013 Electron. Mater. Lett. 9 477
[12] Podgorny M, Oleszkiewicz J 1983 J. Phys. C 16 2547
[13] Li Y B, Zhang Y Q, Sun N K, Zhang Q, Li D, Li J, Zhang Z D 2005 Phys. Rev. B 72 193308
[14] Masroura R, Hlil E K, Hamedoun M, Benyoussef A, Mounkachid O 2012 Chin. Phys. B 21 127101
[15] Snger I, Yakovlev D R, Kaminski B, Pisarev R V, Pavlov V V, Bayer M 2006 Phys. Rev. B 74 165208
[16] Segev D, Wei S H 2004 Phys. Rev. B 70 184401
[17] Wang Z H, Geng D Y, Gong W J, Li J, Li Y B, Zhang Z D 2012 Thin Solid Films 522 175
[18] Wang Z H, Geng D Y, Li J, Li Y B, Zhang Z D 2014 J. Mater. Sci. Technol. 30 103
[19] Long N H, Akai H 2007 J. Supercond. Nov. Magn. 20 473
[20] Tan G J, Shi F G, Hao S Q, Chi H, Bailey T P, Zhao L D, Uher C, Wolverton C, Dravid V P, Kanatzidis M G 2015 J. Am. Chem. Soc. 137 11507
[21] Payne M C, Teter M P, Allan D C, Arias T A, Joannopoulos J D 1992 Rev. Mod. Phys. 64 1045
[22] Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[23] Kresse G, Joubert D 1999 Phys. Rev. B 59 1758
[24] Adolph B, Furthmller J, Bechstedt F 2001 Phys. Rev. B 63 125108
[25] Blchl P E 1994 Phys. Rev. B 50 17953
[26] Kresse G, Hafner J 1993 Phys. Rev. B 47 558
[27] Kresse G, Hafner J 1994 Phys. Rev. B 49 14251
[28] Kresse G, Furthmller J 1996 Phys. Rev. B 54 11169
[29] Monkhorst H J, Pack J D 1976 Phys. Rev. B 13 5188
[30] Balzarotti A, Czyzyk M, Kisiel A, Motta N, Podgorny M, Zimnal-Starnawska M 1984 Phys. Rev. B 30 2295
[31] Yoder-Short D R, Debska U, Furdyna J K 1985 J. Appl. Phys. 58 4056
[32] Zhu L F, Liu B G 2009 Phys. Status Solidi B 246 1094
[33] Gonzalez S N, Przezdziecka E, Dynowska E, Boguslawski P, Kossut J 2004 Acta Phys. Pol. A 106 233
[34] Sato H, Taniguchi M, Mimura K, Senba S, Namatame H, Ueda Y 2000 Phys. Rev. B 61 10622
[35] Anisimov V I, Aryasetiawan F, Lichtenstein A I 1997 J. Phys. : Condens. Mat. 9 767
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