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中国物理学会期刊

Ga1–xCrxSb (x = 0.25, 0.50, 0.75) 磁学和光学性质的第一性原理研究

CSTR: 32037.14.aps.68.20182305

First-principles calculations of magnetic and optical properties of Ga1–xCrxSb (x = 0.25, 0.50, 0.75)

CSTR: 32037.14.aps.68.20182305
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  • 随着高性能电子器件需求的日益增加, 自旋电子学材料在材料研究和电子元件中具有重要地位, 因为自旋电子学器件相比于传统半导体电子元件具有非易失性, 低功耗和高集成度的优点. 本文研究了Cr离子注入GaSb的电子性质、磁学和光学性质, 采用基于密度泛函理论框架下的缀加投影平面波方法, 利用广义梯度近似下电子交换关联泛函, 考虑了Heyd-Scuseria-Ernzerhof (HSE06)杂化泛函计算进行电子能带带隙修正, 首先对不同浓度Cr离子注入下的闪锌矿结构半导体GaSb形成的Ga1–xCrxSb (x = 0.25, 0.50, 0.75)进行结构优化, 计算了无磁、铁磁及反铁磁的基态能量, 对比发现它们的基态均为铁磁态. 对电子能带结构图分析发现, 它们自旋向上的电子能带穿过费米面, 而自旋向下的电子能带存在直接带隙, 呈现铁磁半金属性质. 同时在平衡晶格常数下具有整数倍玻尔磁矩, 并在一定晶格变化范围内保持磁矩不变. 同时发现它们在红外波段具有良好的吸收能力, 这使得Ga1–xCrxSb在自旋电子学器件和红外光电器件中拥有潜在的应用前景.

     

    As the demand for electronic devices increases continually, the spintronic materials have played an important role in materials science and electronics. Spintronic devices have excellent properties such as non-volatility, low power consumption, and high integration compared with conventional semiconductor devices. In this paper, we investigate the electronic structure, magnetic and optical properties of the semiconductor GaSb doped with 3d transition metal Cr, based on first-principles calculations. The compounds are constructed by replacing some Ga atoms with Cr in zinc-blende GaSb semiconductor, where the concentrations of the Ga atoms replaced are 0, 0.25, 0.50, and 0.75. We adopt the projected plane wave method and the electronic exchange correlation functional PBE in the generalized gradient approximation. Band gap is modified by Heyd-Scuseria-Ernzerhof (HSE06) functional. We study the equilibrium lattice constants of Cr-doped GaSb in zinc-blende structure at different concentrations. The energy of nonmagnetic, ferromagnetic and antiferromagnetic states at the equilibrium lattice constants are compared to identify the ground state. For Ga1–xCrxSb (x = 0.25, 0.50, 0.75), we find that the most stable state is ferromagnetic state. In the electronic structure of the ground state, the spin-up bands pass through the Fermi level while the spin-down bands each have a direct band gap. The Ga1–xCrxSb exhibit ferromagnetic half-metallic properties. The magnetic properties at different lattice constants under different concentrations are studied. Our analysis indicates that the Ga1–xCrxSb have integer Bohr magnetic moments of 3.0, 6.0, 9.0 μB for x = 0.25, 0.50 and 0.75, respectively. We find that when the lattice changes fom –5% to 20%, the total magnetic moment for each of Ga1–xCrxSb still remains the integer Bohr magnetic moment, and the magnetic moment of the Cr increases with the lattice constant increasing. We also find that the ferromagnetisms of Ga1–xCrxSb have Curie temperatures above room temperature, estimated by mean-field method. The p-d electron hybridization occurs in Cr-3d orbital and Sb-5p orbital, and the electron state density distribution of Cr-3d is transferred, that is, the electron orbital hybridization makes the total electron state density of crystal material redistributed, which is the main reason why Ga1–xCrxSb (x = 0.25, 0.50, 0.75) present ferromagnetic half-metallic properties. Additionally, the Ga1–xCrxSb have good absorption ability in the infrared region, compatible with zinc-blende semiconductors such as GaSb, which makes Ga1–xCrxSb have promising potential applications in both spintronic devices and infrared optoelectronic devices.

     

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