Tunable electronic and magnetic properties of Cr2M′C2T2 (M′ = Ti or V; T = O, OH or F)
Tunable electronic and magnetic properties of Cr2M′C2T2 (M′ = Ti or V; T = O, OH or F)
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DOI：
10.1063/1.4967983
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发表时间：
2016-11
影响因子：
4
通讯作者：
Jianhui Yang;Xumeng Zhou;Xuepiao Luo;Shaozheng Zhang;Liang Chen
中科院分区：
文献类型：
--
作者：
Jianhui Yang;Xumeng Zhou;Xuepiao Luo;Shaozheng Zhang;Liang Chen
本文报道了用第一性原理计算方法研究了Cr2M ' c2t2 （M ' = Ti或V； T = O， OH或F）体系的磁性和电子结构。结果表明，Cr2M ‘ c2t2可以是非磁性、反铁磁性或铁磁性，可以是半导体或金属，这取决于M ’和T的选择以及影响Cr2M ' c2t2体系排列的通键耦合相互作用。发现Cr2TiC2O2是非磁性的，Cr2TiC2F2和Cr2TiC2(OH)2是反铁磁性的。Cr2VC2(OH)2、Cr2VC2F2和Cr2VC2O2是铁磁性的。采用平均场近似海森堡模型计算，Cr2VC2(OH)2和Cr2VC2F2的居里温度分别高达618.36 K和695.65 K。通过HSE06方法，发现Cr2TiC2F2具有约1.35 eV的间接带隙，而Cr2TiC(OH)2具有0.84 eV的直接带隙。Cr2M ' c2t2 （M ' = Ti，或V； T = O， OH，或F）具有可调谐的磁性和电子结构。
Here we report on the magnetic properties and electronic structures of Cr2M′C2T2 (M′ = Ti, or V; T = O, OH, or F) systems investigated by means of first-principles calculations. Results indicate that Cr2M′C2T2 can be nonmagnetic, anti-ferromagnetic, or ferromagnetic and either a semiconductor or metal depending on the choice of M′ and T and the through-bond coupling interactions that affect the arrangements of Cr2M′C2T2 systems. It was found that Cr2TiC2O2 is nonmagnetic, Cr2TiC2F2 and Cr2TiC2(OH)2 are anti-ferromagnetic. Cr2VC2(OH)2, Cr2VC2F2, and Cr2VC2O2 are ferromagnetic. The Curie temperatures of Cr2VC2(OH)2, Cr2VC2F2 are up to 618.36 and 695.65 K, respectively, calculated by the Heisenberg model with mean-field approximation. By using HSE06 methods, Cr2TiC2F2 was found to have an indirect band gap of approximately 1.35 eV while Cr2TiC(OH)2 was found to have a direct band gap of 0.84 eV. The tunable magnetic properties and electronic structures make the Cr2M′C2T2 (M′ = Ti, or V; T = O, OH, or F) doub...