一些液态5d过渡金属在熔点附近的静态、动态和电子性质的从头算研究

IF 0.9 4区 物理与天体物理 Q4 PHYSICS, CONDENSED MATTER Condensed Matter Physics Pub Date : 2023-08-11 DOI:10.5488/CMP.26.33601
D. González, L. González
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引用次数: 0

摘要

本文报道了几种液态5d过渡金属在熔点附近的热力学条件下的静态和动态性质的研究。这是通过在密度泛函理论的框架内采用从头算分子动力学模拟来实现的。给出了静力结构因子和对分布函数的计算结果;此外,还分析了液态金属的局部短程阶数。至于动力学性质,单粒子和集体性质都得到了评价。动力学结构表现为传播的密度波动,并得到相应的色散关系。还得到了纵向和横向电流谱函数以及相关的集体激励色散的结果。对于某些金属,我们发现在结构因子主峰附近区域存在两个横向集体激励分支。最后,计算了几种输运系数。
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An ab initio study of the static, dynamic and electronic properties of some liquid 5d transition metals near melting
We report a study on the static and dynamic properties of several liquid 5d transition metals at thermodynamic conditions near their respective melting points. This is performed by resorting to ab initio molecular dynamics simulations in the framework of the density functional theory. Results are presented for the static structure factors and pair distribution functions; moreover, the local short range order in the liquid metal is also analized. As for the dynamical properties, both single-particle and collective properties are evaluated. The dynamical structure shows the propagating density fluctuations, and the respective dispersion relation is obtained. Results are also obtained for the longitudinal and transverse current spectral functions along with the associated dispersion of collective excitations. For some metals, we found the existence of two branches of transverse collective excitations in the region around the main peak of the structure factor. Finally, several transport coefficients are also calculated.
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来源期刊
Condensed Matter Physics
Condensed Matter Physics 物理-物理:凝聚态物理
CiteScore
1.10
自引率
16.70%
发文量
17
审稿时长
1 months
期刊介绍: Condensed Matter Physics contains original and review articles in the field of statistical mechanics and thermodynamics of equilibrium and nonequilibrium processes, relativistic mechanics of interacting particle systems.The main attention is paid to physics of solid, liquid and amorphous systems, phase equilibria and phase transitions, thermal, structural, electric, magnetic and optical properties of condensed matter. Condensed Matter Physics is published quarterly.
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