二维过渡金属卤族化合物三氯化锆的半金属性

doi:10.7523/j.issn.2095-6134.2018.03.002

摘要/Abstract

摘要： 近年来，新的二维材料不断被发现和合成，探索新型二维材料成为研究热点。采用第一性原理计算对不同二维材料进行筛选，发现二维三氯化锆（ZrCl₃）具有半金属性质。系统研究二维三氯化锆的几何结构、电子结构和磁结构等性质，通过声子谱计算，发现其结构是动力学稳定的；通过电子结构计算，发现费米能级附近只存在自旋向上的电子态密度，显示二维三氯化锆具有半金属特性。通过比较其铁磁态和反铁磁态的能量，发现铁磁基态能量更低，每个金属Zr原子具有1个玻尔磁子的磁矩。估算出磁交换常数J=7.58 meV。结合蒙特卡洛模拟，估计出该体系的居里温度约为130 K。

关键词: 二维材料, 第一性原理计算, 半金属, 自旋电子学, 居里温度

Abstract: Many new monolayer materials were synthesized in past years, and seeking new types of 2D materials is interesting. In this paper, by means of the first-principle calculations we find that monolayer zirconium trichloride(ZrCl₃) is a half-metal, which could be potentially applied in spintronics. We systematically study the geometric, electronic, and magnetic properties of ZrCl₃ monolayer. The phonon spectra indicate that it is kinetically stable. In the electronic structure, we observe that minority states of electrons are gapped at the Fermi level while the majority states are not, suggesting that ZrCl₃ monolayer is a half-metal. We uncover that the ferromagnetic state is energetically stable. The magnetic moment of Zr atom in ZrCl₃ monolayer is one Bohr magneton. The exchange constant is estimated to be 7.58meV. By using Monte Carlo method, the Curie temperature is calculated to be about 130K.

Key words: 2-D material, first-principle calculation, half-metal, spintronics, Curie temperature

中图分类号:

O469

黄强, 黄易珍, 郑庆荣, 苏刚. 二维过渡金属卤族化合物三氯化锆的半金属性[J]. 中国科学院大学学报, 2018, 35(3): 297-301.

HUANG Qiang, HUANG Yizhen, ZHENG Qingrong, SU Gang. Half-metallicity of monolayer transition metal halide zirconium trichloride[J]. , 2018, 35(3): 297-301.

参考文献

[1] Novoselov K S, Geim A K, Morozov S V, et al. Electric field effect in atomically thin carbon films[J]. Science, 2004, 306(5696):666-669.
[2] Andriotis A N, Richter E, Menon M. Prediction of a new graphenelike Si2BN solid[J]. Physical Review B, 2016, 93(8):081413.
[3] Zhang S, Zhou J, Wang Q, et al. Penta-graphene:a new carbon allotrope[J]. Proceedings of the National Academy of Sciences, 2015, 112(8):2372-2377.
[4] Saji, K J, Tian K, Snure M, et al. 2D Tin Monoxide:an unexplored p-Type van der Waals semiconductor:material characteristics and field effect transistors[J]. Advanced Electronic Materials, 2016, 2(4):1500453.[LM]
[5] Ataca C, Sahin H, Ciraci S. Stable, single-layer MX2 transition-metal oxides and dichalcogenides in a honeycomb-like structure[J]. The Journal of Physical Chemistry C, 2012, 116(16):8983-8999.
[6] Zhu F, Chen W, Xu Y, et al. Epitaxial growth of two-dimensional stanene[J]. Nature Materials, 2015, 14(10):1020-1025.
[7] Qin G Z, Yan Q B, Qin Z Z, et al. Anisotropic intrinsic lattice thermal conductivity of phosphorene from first principles[J]. Physical Chemistry Chemical Physics, 2015, 17(7):4854-4858.
[8] Xu Y, Yan B, Zhang H J, et al. Large-gap quantum spin Hall insulators in tinfilms[J]. Physical Review Letters, 2013, 111(13):136804.
[9] Peng B, Zhang H, Shao H, et al. Low lattice thermal conductivity of stanene[J]. Scientific Reports, 2016, 6:20225.
[10] Ezawa M. Monolayer topological insulators:silicene, germanene, and stanene[J]. Journal of the Physical Society of Japan, 2015, 84(12):121003.
[11] 方武章, 张礼川, 闫清波, 等. 应变对硒化锡和硫化锡拉胀材料力学性质和能带结构的调控[J]. 中国科学院大学学报, 2017, 34(1):8-14.
[12] Zhou L, Kou L, Sun Y, et al. New family of quantum spin hall insulators in two-dimensional transition-metal halide with large nontrivial band gaps[J]. Nano Letters, 2015, 15(12):7867-7872.
[13] Zhou L, Shi W, Sun Y, et al. Two-dimensional rectangular tantalum carbide halides TaCX (X=Cl, Br, I):novel large-gap quantum spin Hall insulators[J]. 2D Materials, 2016, 3(3):035018.
[14] He J, Ma S, Lyu P, et al. Unusual Dirac half-metallicity with intrinsic ferromagnetism in vanadium trihalide monolayers[J]. Journal of Materials Chemistry C, 2016, 4(13):2518-2526.
[15] Zhou Y, Lu H, Zu X, et al. Evidencing the existence of exciting half-metallicity in two-dimensional TiCl₃ and VCl₃ sheets[J]. Scientific Reports, 2016, 6(5):19407.
[16] Torun E, Sahin H, Singh S K, et al. Stable half-metallic monolayers of FeCl₂[J]. Applied Physics Letters, 2015, 106(19):192404.
[17] Tolédano P, Ayala A P, Furtado Filho A F G, et al. Magnetoelectric effects in the spiral magnets CuCl₂ and CuBr₂[J]. Journal of Physics:Condensed Matter, 2016, 29(3):035701.
[18] Kimura T, Goto T, Shintani H, et al. Magnetic control of ferroelectric polarization[J]. Nature, 2003, 426(6962):55-58.
[19] De Groot R A, Mueller F M, Van Engen P G, et al. New class of materials:half-metallic ferromagnets[J]. Physical Review Letters, 1983, 50(25):2024-2027.
[20] Wolf S A, Awschalom D D, Buhrman R A, et al. Spintronics:a spin-based electronics vision for the future[J]. Science, 2001, 294(5546):1488-1495.
[21] Lyu M, Liu Y, Zhi Y, et al. Electric-field-driven dual vacancies evolution in ultrathin nanosheets realizing reversible semiconductor to half-metal transition[J]. Journal of the American Chemical Society, 2015, 137(47):15043-15048.
[22] Wang H, Zhang J, Hang X, et al. Half-metallicity in single-layered manganese dioxide nanosheets by defect engineering[J]. Angewandte Chemie, 2015, 127(4):1211-1215.
[23] Bona G L, Meier F, Taborelli M, et al. Spin polarized photoemission from NiMnSb[J]. Solid State Communications, 1985, 56(4):391-394.
[24] Kresse G, Hafner J. Ab initio molecular dynamics for liquid metals[J]. Physical Review B, 1993, 47(1):558-561.
[25] Kresse G, Furthmüller J. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set[J]. Physical Review B, 1996, 54(16):11169-11186.
[26] Lejaeghere K, Bihlmayer G, Bjorkman T, et al. Reproducibility in density functional theory calculations of solids[J]. Science, 2016, 351(6280):1415-1423.
[27] Blochl P E. Projector augmented-wave method[J]. Physical Review B, 1994, 50(24):17953.
[28] Perdew J P, Burke K, Ernzerhof M. Generalized gradient approximation made simple[J]. Physical Review Letters, 1996, 77(18):3865-3868.
[29] Monkhorst H J, Pack J D. Special points for Brillouin-zone integrations[J]. Physical Review B, 1976, 13(12):5188-5192.
[30] Henkelman G, Arnaldsson A, Jónsson H. A fast and robust algorithm for Bader decomposition of charge density[J]. Computational Materials Science, 2006, 36(3):354-360.
[31] Weber D, Schoop L M, Duppel V, et al. Magnetic properties of restacked 2D spin 1/2 honeycomb RuCl₃ nanosheets[J]. Nano Letters, 2016, 16(6):3578-3584.
[32] Plumb K W, Clancy J P, Sandilands L J, et al. α-RuCl₃:a spin-orbit assisted Mott insulator on a honeycomb lattice[J]. Physical Review B, 2014, 90(4):041112.
[33] Zhou J, Sun Q. Magnetism of phthalocyanine-based organometallic single porous sheet[J]. Journal of the American Chemical Society, 2011, 133(38):15113-15119.
[34] Wolff U. Collective Monte Carlo updating for spin systems[J]. Physical Review Letters, 1989, 62(4):361-364.