Spin-dependent pseudopotentials in the solid-state environment:Applications ot ferromagnetic and antiferromagnetic metals

Vincent Cocula; Frank Starrost; Stuart C.Watson; Emily A.Carter

首页> 外文期刊>The Journal of Chemical Physics >Spin-dependent pseudopotentials in the solid-state environment:Applications ot ferromagnetic and antiferromagnetic metals

【24h】

Spin-dependent pseudopotentials in the solid-state environment:Applications ot ferromagnetic and antiferromagnetic metals

机译：固态环境中自旋相关的伪势：铁磁性和反铁磁性金属的应用

获取原文

获取原文并翻译 | 示例

掌桥外文数据库（机构版） >>

开具论文收录证明 >>

文献代查 >>

页面导航

摘要
著录项
相似文献
相关主题

摘要

The standard density-functonal theory (DFT) pseudopotential method often fails ot properly describe transition-method-containing materials because the commonly used spin-averaged pseudopotentials fail ot capture environment-dependent have been shown to accurately reproduce properties of trnsition metal atoms and bulk crystals within real space DFT formalisms.In the present paper,we revisit the question of the transferability of pseudopotentials for the study of transitio elemens and implement the spin-dependent pseudopotentials in the more standard approach tocondensed matter DGT calculations-namely,the plane-wave pseudopotential DFT method.Applications to bulk Ni,Fe,and enhancement of the pseudopotential transferability compared to the standard norm-conserving or ultrasoft pseudopotentials,even beyond the nonlinear core correction.

机译：标准密度-基函数理论（DFT）伪势方法经常无法正确描述含过渡方法的材料，因为已证明，依赖于捕获环境的常用自旋平均伪势不能准确再现传统金属原子和块状晶体的特性。在本文中，我们重新研究了伪势的可传递性问题，以研究过渡元素，并在更标准的凝聚态DGT计算方法中实现了自旋相关的伪势，即平面波伪势DFT方法。与标准规范守恒或超软伪势相比，甚至可用于非线性镍校正之外，还用于批量镍，铁以及增强伪势转移性。

著录项

来源
《The Journal of Chemical Physics》 |2003年第15期|共13页
作者
Vincent Cocula; Frank Starrost; Stuart C.Watson; Emily A.Carter;
展开▼
作者单位

展开▼
收录信息
原文格式 PDF
正文语种 eng
中图分类
关键词

相似文献

外文文献
中文文献
专利

1. Spin-dependent pseudopotentials in the solid-state environment:Applications ot ferromagnetic and antiferromagnetic metals [J] . Vincent Cocula, Frank Starrost, Stuart C.Watson, The Journal of Chemical Physics . 2003,第15期

机译：固态环境中自旋相关的伪势：铁磁性和反铁磁性金属的应用
2. Negative Differential Resistance and Other Features of Spin-Dependent Electron Transport in Double-Barrier Hybrid Superconductor-Ferromagnetic Metal-Normal Metal Structures [J] . Zaitsev A. V. JETP Letters . 2018,第3期

机译：双屏障混合超导体 - 铁磁金属结构中的旋转电子传输的负差分电阻和其他特征
3. Half-metallic ferromagnetism of Cr-doped rutile TiO2: A first-principles pseudopotential study [J] . Gao GY, Yao KL, Liu ZL, Physica, B. Condensed Matter . 2006,第1a2期

机译：Cr掺杂金红石型TiO2的半金属铁磁性：第一性原理假电位研究
4. Half-metallicity at ferromagnetic/antiferromagnetic interfaces in zincblende transition-metal chalcogenides: A full-potential linearized augmented plane-wave study within LDA+U [C] . Kohji Nakamura, Toru Akiyama, Tomonori Ito Annual Conference on Magnetism and Magnetic Materials . 2008

机译：锌博伦特 - 金属硫胺基化物中铁磁性/反铁磁性界面的半金属性：LDA + U内的全电位线性化增强平面波研究
5. Eliminating potentially toxic heavy metals from the environment: Molecular applications of phytoremediation. [D] . Zhu, Yong-Liang. 1999

机译：从环境中消除潜在的有毒重金属：植物修复的分子应用。
6. Temperature-Controlled Assembly/Reassembly of Two Dicarboxylate-Based Three-Dimensional Co(II) Coordination Polymers with an Antiferromagnetic Metallic Layer and a Ferromagnetic Metallic Chain [O] . Hui-Chen Yu, Chin-Hsuan Lin, Chen-I Yang 2019

机译：两种具有反铁磁金属层和铁磁金属链的基于二羧酸酯的三维Co（II）配位聚合物的温度控制组装/重组
7. Ferromagnetism and stability of half-metallic MnSb and MnBi in the strained zinc-blende structure: Predictions from full potential and pseudopotential calculations [O] . Zheng J. C., Davenport J. W., 郑金成 2004

机译：应变Zn-Blende结构中半金属MnSb和MnBi的铁磁性和稳定性：从全电势和伪电势计算得出的预测

Spin-dependent pseudopotentials in the solid-state environment:Applications ot ferromagnetic and antiferromagnetic metals

摘要

著录项

相似文献

相关主题

期刊订阅