Electronic structure and magnetic properties of MnTe from first-principles calculations

Wang Bu-Sheng; Liu Yong

doi:10.7498/aps.65.066101

Abstract

Based on density functional theory (DFT) together with the projector augmented wave (PAW) method, we systematically investigate the structural, magnetic and electronic properties of the chalcogenide MnTe in six competing structures: rocksalt (RS), cesiun-chloride (CC), zinc-blende (ZB), wurtzite (WZ), iron-silicide (IS) and nickel-arsenide (NA). The ground state of MnTe is completely determined. And the structural parameters, magnetic properties, bulk modulus, phase transition pressure, and the density of states are studied, too. The density of states shows that MnTe in RS, CC and IS structures are antiferromagnetic conductors, and MnTe in WZ, ZB and NA are antiferromagnetic semiconductors. These results provide us the possibility to apply them to the spintronics of antiferromagnetic systems.

Keywords:

Authors and contacts

Wang Bu-Sheng¹,
Liu Yong^1,2

1.
School of Science, Yanshan University, Qinhuangdao 066004, China;
2.
Metastable Materials Science and Technology State Key Laboratory, Yanshan University, Qinhuangdao 066004, China

Corresponding author: Liu Yong, ycliu@ysu.edu.cn

Funds: Research supported by the Key Project of Education Department of Hebei Province, China(Grant No. ZD2014015), and the Natural Science Foundation of Hebei Province, China(Grant No. A2015203021).

References

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[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
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[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

Cited By

[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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Vol. 65, Issue 6 - 2016-03-20

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