三元合金YBi1-xPx及其二元化合物YBi和YP的结构、电子、光学和弹性性质的从头计算

IF 0.9 4区 物理与天体物理 Q4 PHYSICS, CONDENSED MATTER
I. Charef, S. Touam, A. Boumaza, N. Mounis, F. Z. Khelifati, M. Gacem, I. Bendjedide, H. Meradji, S. Ghemid
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引用次数: 0

摘要

为了模拟YBi1-xPx三元合金的结构、电子、光学和弹性性能随氯化钠(NaCl)相中磷浓度的变化,我们采用密度泛函理论(DFT)框架下的全势线性化增广平面波(FP-LAPW)方法,并在WIEN2K模拟器中实现。利用先进的Wu-Cohen广义梯度(WC-GGA)和改进的Becke-Johnson (mBJ)近似获得了电位。对于母体化合物YBi和YP,我们计算的结构、电子和弹性性能与现有的实验和理论数据吻合得很好。对YBi1-xPx三元合金的晶格常数、体模量、带结构、介电函数实部和虚部、弹性常数、剪切模量、各向异性因子和杨氏模量等预测结果进行了报道和分析。
本文章由计算机程序翻译,如有差异,请以英文原文为准。

Ab Initio Calculation of Structural, Electronic, Optical, and Elastic Properties of the Ternary Alloy YBi1–xPx with Their Binary Compounds YBi and YP

Ab Initio Calculation of Structural, Electronic, Optical, and Elastic Properties of the Ternary Alloy YBi1–xPx with Their Binary Compounds YBi and YP

In order to simulate the structural, electronic, optical and elastic properties of the ternary alloys YBi1–xPx as a function of phosphorus concentration in the sodium chloride (NaCl) phase, we employed the full-potential linearized augmented plane wave (FP-LAPW) method within the density functional theory (DFT) framework, as implemented in the WIEN2K simulator. The potentials were obtained using the advanced Wu–Cohen generalized gradient (WC-GGA) and modified Becke–Johnson (mBJ) approximations. For the parent compounds YBi and YP, our calculated structural, electronic, and elastic properties align well with existing experimental and theoretical data. Furthermore, we reported and analyzed some predicted results about the ternary alloys YBi1–xPx including lattice constant, bulk modulus, band structure, real and imaginary parts of the dielectric function, elastic constants, shear modulus, anisotropy factor and Young’s modulus.

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来源期刊
Physics of the Solid State
Physics of the Solid State 物理-物理:凝聚态物理
CiteScore
1.70
自引率
0.00%
发文量
60
审稿时长
2-4 weeks
期刊介绍: Presents the latest results from Russia’s leading researchers in condensed matter physics at the Russian Academy of Sciences and other prestigious institutions. Covers all areas of solid state physics including solid state optics, solid state acoustics, electronic and vibrational spectra, phase transitions, ferroelectricity, magnetism, and superconductivity. Also presents review papers on the most important problems in solid state physics.
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