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本文采用基于密度泛函理论的第一性原理全势能线性缀加平面波方法(FLAPW),分析了Bi2Te3-xSex体系中各原子自旋轨道耦合(SOI)的p1/2修正对体系性质的影响,并对Bi2Te3-xSex(x≤3)同晶化合物的电子特性进行系统的理论研究,首次计算出Bi2S
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关键词:
- Bi2Te3-xSex(x≤3)同晶化合物 /
- 第一性原理 /
- 电子结构 /
- 自旋轨道耦合
Based on density functional theory with spin-orbit corrections included, the electronic structures of diadochic compounds Bi2Te3-xSex(x≤3) have been calculated by first-principles full-potential linearized augmented plane-wave method. The calculated results indicate that spin-orbit interaction is crucial in understanding the gap structure near the Fermi energy. Bi2Te3-xSex(x≤3) are indirect-gap semiconductors, and there is a saddle point at the Γ point. The density of states near Fermi level mainly consists of p orbitals of each atom. For the chemical bonding of the various layers of atoms, the covalence bond component of X(1)—Bi is stronger than that of X(2)—Bi (X=Te, Se). With the increase of the Se mol ratio in the systems, the unit cell volume is reduced, the energy of the system is increased, and the covalence bond component of Te(1)—Bi, Se(2)—Bi, Se(1)—Bi is gradually enhanced.-
Keywords:
- diadochic compounds Bi2Te3-xSex(x≤3) /
- first-principles /
- electronic structure /
- spin-orbit interaction
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[1] Yim W M, Rosi F D 1972 Solid State Electron 15 1121
[2] Goldsmid H J 1986 Thermoelectric refrigeration (London: Temple Press) p34
[3] 56 2311 (in Chinese) [周晶晶、 高 涛、 张传瑜、 张云光 2007 56 2311]
[4] Gerald Mahan 1997 Physics Today 50 42
[5] Kemp N T, Kaiser A B 1999 Journal of Polymer Science B 37 953
[6] Chen X Y, Xu X F, Hu R X, Ren Z, Xu Z A, Cao G H 2007 Acta Phys. Sin. 56 1627 (in Chinese) [陈晓阳、 徐象繁、 胡荣星、 任 之、 许祝安、 曹光旱 2007 56 1627]
[7] Yan Y G, Tang X F, Liu H J, Yin L L, Zhang Q J 2007 Acta Phys. Sin. 56 3473 (in Chinese) [鄢永高、 唐新峰、 刘海君、 尹玲玲、 张清杰 2007 56 3473]
[8] Fan P, Zheng Z H, Liang G X, Zhang D P, Cai X M 2010 Acta Phys. Sin. 59 1243 (in Chinese) [范 平、 郑壮豪、 梁广兴、 张东平、 蔡兴民 2010 59 1243]
[9] Cao W Q, Yan Y G, Tang X F 2010 Acta Phys. Sin. 59 630 (in Chinese) [曹卫强、 鄢永高、 唐新峰 2010 59 630]
[10] Peng H, Wang C L, Li J C, Wang H C, Wang M X 2010 Acta Phys. Sin. 59 4123 (in Chinese) [彭 华、 王春雷、 李吉超、 王洪超、 王美晓 2010 59 4123]
[11] Venkatasubnamanian R, Siivola E, Colpitts T 2001 Nature 413 597
[12] Jang J, Xu G J, Cui P, Chen L D 2006 Acta Phys. Sin. 55 4849 (in Chinese)[蒋 俊、 许高杰、 崔 平、 陈立东 2006 55 4849]
[13] Yoshifumi Ueda, Akihito Furuta, Hiroyuki Okuda, Masashi Nakatake, Hitoshi Sato, Hirofumi Namatame, Masaki Taniguchi 1999 J. Electron Spectrosc. Relat. Phenom. 101-103 677
[14] Urazhdin S, Bilc D, Mahanti S D, Tessmer S H 2004 Phys. Rev. B 69 085313
[15] Greanya V A, Tonjes W C, Rong Liu 2000 Phys. Rev. B 62 16425
[16] Greanya V A, Tonjes W C, Rong Liu 2002 J. Appl. Phys. 92 6658
[17] Rauh H, Geick R, Kohler H, Nucker N, Lehner N 1981 J. Phys. C: Solid State Phys. 14 2705
[18] Wiese J R, Muldawer L 1960 Phyt. Chem. Solids 15 13
[19] Francombe M H, Se M, Inst A P, Br 1958 J. Appl. Phys. 9 415
[20] Seizo Nakajima 1963 Phys. Chem. Solids 24 479
[21] Kohler H 1976 Phys. Status Solidi B 73 95
[22] Mishra S K, Satpathy S, Jepsen O 1997 Phys. Condens. Matter 91 461
[23] Youn S J, Freeman A J 2001 Phys. Rev. B 63 085112
[24] Larson P, Mahanti S D, Kanatzidis M G 2000 Phys. Rev. B 61 8162
[25] Larson P, Greanya V A, Tonjes W C, Rong Liu 2002 Phys. Rev. B 65 085108
[26] Larson P, Walter, Lambrecht R L 2008 Phys. Rev. B 78 195207
[27] Larson P 2003 Phys. Rev. B 68 155121
[28] Zhang H J, Liu C X, Qi X L, Dai X, Fang Z, Zhang S C 2009 Nature Physics 5 438
[29] Xia Y, Qian D, Hsieh D, Wray L, Pal A, Lin H, Bansil A, Grauer D, Hor Y S, Cava R J, Hasan M Z 2009 Nature Physics 5 398
[30] Kong F J, Jiang G 2009 Physica B 404 2340
[31] Blaha P, Schwarz K, Sorantin P, Trickey S B 1990 Comput. Phys. Commun. 59 399
[32] Zhou J J, Gao T, Zhang C Y, Zhang Y G 2007 Acta Phys. Sin.
[33] Zhang C Y, Gao T, Zhang Y G, Zhou J J, Zhu Z H, Chen B 2008 Acta Phys. Sin. 57 4379 (in Chinese) [张传瑜、 高 涛、 张云光、 周晶晶、 朱正和、 陈 波 2008 57 4379]
[34] Cai T, Gao T 2008 Solid State Communications 146 368
[35] Xu B, Lü J 2010 Chin. Phys. B 19 037102
[36] Mooser E, Pearson W B 1956 Phys. Rev. B 101 492
[37] Kohler H 1976 Phys. Status Solidi B 74 591
[38] Larson P, Mahanti S D 1999 Phys. Rev. B 59 15660
[39] Stoll H, Metz B, Dolg M 2002 J. Comput. Chem. 23 767
[40] Bergner A, Dolg M, Kuechle W, Stoll H, Preuss H 1993 Mol. Phys. 80 1431
[41] Kuechle W, Dolg M, Stoll H, Preuss H 1991 Mol. Phys. 74 1245
[42] Becke A D 1988 Phys. Rev. A 38 3098
[43] Lee C, Yang W, Parr R G 1988 Phys. Rev. B 37 785
[44] Malli G L1982 Relaivistic effects in atoms, molecules and solids (New York: Plenum)
[45] Pyykk P 1982 Proceedings of the sympo sium on relativistic effects in quantum chemistry (Turku: Finland)
[46] Balasubramanian K 1990 Chem. Rev. 90 93
[47] Schroeder B, Khler H, Landwehr G 1973 Phys. Status Solidi B 59 561
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