三元化合物ZnCrS2电子结构和半金属铁磁性的第一性原理研究

程志梅; 王新强; 王风; 鲁丽娅; 刘高斌; 段壮芬; 聂招秀

doi:10.7498/aps.60.096301

摘要

以闪锌矿相的ZnS 2×2×1超原胞为基础,通过将其中的Zn用Cr按1∶1配比进行了a和b两种不同位置的替换构造出了三元化合物ZnCrS2 理论模型,然后采用基于密度泛函理论(DFT)的平面波超软赝势(PWPP)方法分别计算了两种不同模型ZnCrS2的电子结构和磁学性质. 结果表明,两种模型的ZnCrS2的铁磁态都比反铁磁态更稳定,均是半金属铁磁体(半金属能隙分别为0.9631 eV和0.7556 eV), 其中a位替换不但具有较大的半金属

关键词:

Abstract

The model of the ternary compound ZnCrS2 is constructed by replacing the Zn atoms in the zinc-blend phase ZnS with Cr at two different positions a and b in a ratio of 1∶1. Then the electronic and the magnetic properties of ZnCrS2 are invescigated by using the plane wave pseudopotential (PWPP) method with the density functional theory (DFT). The results show that both kinds of ZnCrS2 are more stable in the ferromagnetic state than in the anti-ferromagnetic state, and are half-metallic ferromagnets with half-metallic band gaps of 0.964eV and 0.755 eV, respectively. The comparison of two different models reveals that ZnCrS2 in a-position replacement is more sable and also has a larger half-metallic band gap. Furthermore, the spin-polarized electronic density of states, the band structure and the magnetic moment of ZnCrS2 are analyzed in detail. The present results should be useful for the future experimental study.

Keywords:

作者及机构信息

(1)重庆大学物理学院,重庆 400044; (2)重庆大学物理学院,重庆 400044;重庆师范大学教育科学学院,重庆 400047; (3)重庆师范大学初等教育学院,重庆 400700

基金项目: 重庆市自然科学基金(批准号:CSTC-2007BB4137)资助的课题.

Authors and contacts

(1)College of Elementary Education, Chongqing Normal University, Chongqing 400700, China; (2)College of Physics, Chongqing University, Chongqing 400044, China; (3)College of Physics, Chongqing University, Chongqing 400044, China;College of Education Sciences, Chongqing Normal University, Chongqing 400047, China

参考文献

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[21]	Wang F, Wang X Q, Nie Z X, Cheng Z M, Liu G B 2011 Acta Phys. Sin. 60 (in Chinese) [王风、王新强、聂招秀、程志梅、刘高斌 2011 物理学报 60](已接受)
[22]	Fukumura T, Jin Z, Kawasaki M, Shono T, Hasegawa T, Koshihara S, Koinuma H 2001 Appl. Phys. Lett. 78 958
[23]	Liu Y, Liu B G 2006 J. Magn. Magn.Mater. 307 245
[24]	Milman V, Warren M C 2001 Journal of Physics: Condensed Matte J. Phys.-Condens. Mat. 13 241
[25]	Liu B G 2005 Lect. Notes Phys. 676 267

施引文献

[1]	Gershenfeld N A, Chuang I L 1997 Science 275 350
[2]	Wolf S A, Awschalom D D, Buhrman R A, Daughton J M, von Molnár S, Roukes M L, Chtchelkanova A Y, Treger D M 2001 Science 294 1488
[3]	Xing H Y, Fan G H, Zhang Y, Zhao D G 2009 Acta Phys. Sin. 58 3324 (in Chinese) [邢海英、范广涵、章勇、赵德刚 2009 物理学报 58 3324]
[4]	Lin Z, Guo Z Y, Bi Y J, Dong Y C 2009 Acta Phys. Sin. 58 1917 (in Chinese) [林竹、郭志友、毕艳军、董玉成 2009 物理学报 58 1917]
[5]	Dietl T, Ohno H, Matsukura F, Cibert J, Ferrand D 2000 Scienc 287 1019
[6]	Liu Y H, Zhang L S 1994 Prog. in Phys. 1 82(in Chinese) [刘宜华、张连生 1994 物理学进展 1 82]
[7]	Oiwa A, Supinski T, Munekata H 2001 Appl. Phys. Lett. 78 518
[8]	de Groot R A, Mueller F M 1983 Phys. Rev. Lett. 50 2024
[9]	Kobayashi K I, Kimura T, Sawada H, Terakura K, Tokura Y 1998 Nature 395 677
[10]	Xing Y 2010 Acta Phys. Sin. 59 (in Chinese) [邢月 2010 物理学报 59 in press]
[11]	Lewis S P, Allen P B, Sasaki T. 1997 Phys. ReV. B 55 10253
[12]	Jedema F J, Filip A T, van Wees B J 2001 Nature 410 345
[13]	Liu B G 2003 Phys. Rev. B 67 172411
[14]	Xu Y Q, Liu B G, Pettifor D G 2002 Phys. Rev. B 66 184435
[15]	Kinaga H A, Manago T, Shirai M 2000 Jpn. J. Appl. Phys. Part 2 39 L1118
[16]	Mizuguchi M, Akinaga H, Manago T, Ono K, Oshima M, Shirai M, Yuri M, Lin H J, Hsieh H H, Chen C T 2002 J. Appl. Phys. 91 7917
[17]	Yao K L, Gao G Y, Liu Z L, Zhu L 2005 Solid State Commun. 133 301
[18]	Li G N, Jin Y J, Lee J I 2010 Chin. Phys. B 19 097102
[19]	Jungwirth T, Sinova J, Masek J, Kucera J, MacDonald A H 2006 Rev. Mod. Phys. 78 809
[20]	Shi L J, Liu B G 2007 Phys. Rev. B 76 115201
[21]	Wang F, Wang X Q, Nie Z X, Cheng Z M, Liu G B 2011 Acta Phys. Sin. 60 (in Chinese) [王风、王新强、聂招秀、程志梅、刘高斌 2011 物理学报 60](已接受)
[22]	Fukumura T, Jin Z, Kawasaki M, Shono T, Hasegawa T, Koshihara S, Koinuma H 2001 Appl. Phys. Lett. 78 958
[23]	Liu Y, Liu B G 2006 J. Magn. Magn.Mater. 307 245
[24]	Milman V, Warren M C 2001 Journal of Physics: Condensed Matte J. Phys.-Condens. Mat. 13 241
[25]	Liu B G 2005 Lect. Notes Phys. 676 267

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