大神们，请教个问题，要用KKR－CPA做自洽收敛和Dos计算时，里面的参数要怎么设置 发自小木虫IOS客户端 ...
Crystal field, electronegativity and magnetic behavior of Mn-, Fe-, Co- and Ni-doped LiMgN half-Heusler: KKR-CPA approximationSEMICONDUCTOR dopingCHEMICAL formulasMAGNETIC momentsSPHALERITEDENSITY functional theoryThis paper aims to investigate the behavior of LiMgN half-Heusler (HH) semiconductor doped...
We present a formulation of the Korringa-Kohn-Rostoker coherent potential approximation (KKPt-CPA) for the treatment of substitutionally disordered alloys within the KKR atomic-sphere approximation (ASA). This KKR-ASA-CPA represents the first step toward the implementation of a full cell potential ...
摘要: 采用KKR-CPA-LDA方法研究了CuMnAl,CoMnAl和CuCoMnAl四元合金中磁性原子磁矩和Co-Mn间的交换作用.通过与实验结果对比,揭示了Mn的磁矩和Co的磁矩以及它们的相互作用随成分变化的规律.研究发现,在Cu5oMn25+zA125-x合金中超过化学配比并占据Al位的Mn原子是反铁磁的,而且由于近邻... 查看全部>> ...
We apply variational principles from statistical physics and the Landau theory of phase transitions to multicomponent alloys using the multiple-scattering theory of Korringa-Kohn-Rostoker (KKR) and the coherent potential approximation (CPA). This theory
大神们，请教个问题，要用KKR－CPA做自洽收敛和Dos计算时，里面的参数要怎么设置 发自小木虫IOS客户端 ...
Tetrahedron method is applied to calculate KKR J-matrix of scattering in solids. Small number of k points (150 – 300) is required to achieve high accuracy. The scheme of calculation is the same for ordered and disordered solids with any structure. The quality of the scheme has been ...
The electronic structure and magnetic properties of the disordered alloy system fcc-FeNi(fcc: face centered cubic) have been investigated by means of the KKR-CPA (Korringa–Kohn–Rostoker coherent potential approximation) band structure method. To investigate the impact of correlation effects, the cal...
KKR-CPA calculations show unexpected behavior of the atomic and total magnetic moments in the disordered alloy Pd1−yNiy. Hydrogen insertion leads to noticeable changes in the magnetic moment of both atoms. For example, for the smallest hydrogen content x, the total moment does not depend on y...
Electronic structure and magnetism of Fe$_{3-x}$V$_{x}$X (X = Si, Ga and Al) alloys by the KKR-CPA method 来自 国家科技图书文献中心 喜欢 0 阅读量: 66 作者:A Bansil,S Kaprzyk,PE Mijnarends,J Tobo?A 摘要: DOI: http://dx.doi.org/10.1103/PhysRevB.60.13396 关键词: Electronic ...