当前位置: X-MOL 学术J. Mol. Graph. Model. › 论文详情
Our official English website, www.x-mol.net, welcomes your feedback! (Note: you will need to create a separate account there.)
Ab-initio prediction of the mechanical, magnetic and thermoelectric behaviour of perovskite oxides XGaO3 (X = Sc, Ti, Ag) using LDA+U functional: For optoelectronic devices.
Journal of Molecular Graphics and Modelling ( IF 2.9 ) Pub Date : 2020-04-20 , DOI: 10.1016/j.jmgm.2020.107621
Muhammad Iqbal Hussain 1 , R M Arif Khalil 2 , Fayyaz Hussain 2 , Anwar Manzoor Rana 2 , Muhammad Imran 3
Affiliation  

The mechanical, magnetic and thermoelectric properties of spin polarized XGaO3 (X = Sc, Ti, Ag) perovskite oxides in cubic phase have been investigated using LDA + U functional through ab-initio study based on density functional theory (DFT) in the framework of WIEN2K simulation code. The Full Potential Linearized Augmented Plane Wave (FP-LAPW) technique along with PBE-GGA functional have been used to optimize the systems and determining exchange-correlation potential. However, in order to address on-site self-interactions error and overcome limitations of PBE-GGA functional, LDA + U has been employed because Hubbard parameter ‘U’ is found an appropriate remedy to consider on-site self-interactions, and to calculate improved electronic energy band gap. All spin polarized band structures reveal indirect band gap with different energies Eg (eV) such as 0.98 eV for ScGaO3, 1.05 eV and 1.70 eV for TiGaO3, 1.13 eV and 2.19 eV for AgGaO3. Thus, all compounds are semiconductor in nature. The analysis of spin polarized total and partial density of states unveil that ScGaO3 is non-magnetic material, whereas, TiGaO3 and AgGaO3 are characterized by strong exchange splitting of 3d (Ti) and 4d (Ag) states with significant spin magnetic moments, i.e., 1.0002 μB and −2.0002 μB, respectively. The elastic constants, i.e., Bulk, Young and Shear moduli, Poisson’s coefficient, Anisotropy factor, Pugh’s ratio, Cauchy pressure and melting temperature are calculated through Viogt-Reuss-Hill approximation. The thermoelectric response of the considered perovskites has been determined through semi-classical Boltzmann transport theory in the framework of BoltzTraP simulation code. Basic understandings of the mechanical, magnetic and thermoelectric properties of these compounds are studied for the first time in this manuscript.



中文翻译:

使用LDA + U功能从头开始预测钙钛矿氧化物XGaO3(X = Sc,Ti,Ag)的机械,磁和热电行为:用于光电器件。

使用LDA + U官能团通过ab研究了自旋极化XGaO 3(X = Sc,Ti,Ag)钙钛矿氧化物在立方相中的机械,磁和热电性质在WIEN2K仿真代码框架内基于密度泛函理论(DFT)的初始研究。全电势线性化增强平面波(FP-LAPW)技术与PBE-GGA功能一起已用于优化系统并确定交换相关电势。但是,为了解决现场自我互动错误并克服PBE-GGA功能的局限性,已使用LDA + U,因为找到了Hubbard参数“ U”作为考虑现场自我互动的适当补救措施,并且计算改进的电子能带隙。所有自旋极化带结构都显示出具有不同能量E g(eV)的间接带隙,例如ScGaO 3为0.98 eV ,1.05 eV和 TiGaO 3为1.70 eV ,1.13 eV和 对于AgGaO 3为2.19eV 。因此,所有化合物本质上都是半导体。对自旋极化的总态和部分态的极化密度的分析表明,ScGaO 3是非磁性材料,而TiGaO 3和AgGaO 3的特征在于3d(Ti)和4 d(Ag)态的强烈交换分裂,且自旋明显磁矩,即1.0002μ和-2.0002μ, 分别。弹性常数,即体积模量,杨氏模量和剪切模量,泊松系数,各向异性系数,普格比,柯西压力和熔融温度通过Viogt-Reuss-Hill近似计算。在BoltzTraP模拟代码的框架内,通过半经典的Boltzmann输运理论确定了所考虑的钙钛矿的热电响应。本文首次研究了对这些化合物的机械,磁和热电性质的基本理解。

更新日期:2020-04-20
down
wechat
bug