From the electronic structure to the macroscopic magnetic behaviour of rare-earth intermetallics: a combination of ab initio electron theory with statistical mechanics and elasticity theory

Fahnle M.; Welsch F.

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From the electronic structure to the macroscopic magnetic behaviour of rare-earth intermetallics: a combination of ab initio electron theory with statistical mechanics and elasticity theory

机译：从电子结构到稀土金属间化合物的宏观磁行为：从头算电子理论与统计力学和弹性理论的结合

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摘要

It is shown that for a comprehensive theoretical understanding of magnetic anisotropy and magnetostriction of bulk and surface terminated single crystals and polycrystals of rare-earth metals and rare-earth-transition-metal intermetallics a combination of the ab initio density functional electron theory with statistical mechanics and stochastic elasticity theory is required. The crystal field parameters are calculated ab initio for the bulk and for the surface, and the possible temperature dependencies of the anisotropy constants are discussed. The components of the magnetostriction tensor are calculated for single crystals of Tb, Er and for TbFe2, and for polycrystalline materials. (C) 2002 Elsevier Science B.V. All rights reserved. [References: 31]

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《Physica, B. Condensed Matter》 |2002年第4期|共6页
作者
Fahnle M.; Welsch F.;
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正文语种 eng
中图分类物理学;
关键词
Rare-earth metals; Anisotropy; Magnetostriction; Electron theory; Transition-metal intermetallics; Density-functional theory; Tin-orbital calculations; Crystal-field theory; Giant magnetostriction; Temperature-dependence; Anisotropy; Distortion; Parameters; Formalism;

机译：稀土金属;各向异性;磁致伸缩;电子理论;过渡金属间金属化合物;密度泛函理论;锡轨道计算;晶体场理论;巨磁致伸缩;温度依赖性;各向异性;畸变;参数;形式主义;

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1. From the electronic structure to the macroscopic magnetic behaviour of rare-earth intermetallics: a combination of ab initio electron theory with statistical mechanics and elasticity theory [J] . Fahnle M., Welsch F. Physica, B. Condensed Matter . 2002,第1a4期

机译：从电子结构到稀土金属间化合物的宏观磁行为：从头算电子理论与统计力学和弹性理论的结合
2. Atomic defects in the ordered compound B2-NiAl: A combination of ab initio electron theory and statistical mechanics [J] . Meyer B., Fahnle M. Physical Review, B. Condensed Matter . 1999,第9期

机译：有序化合物B2-NiAl中的原子缺陷：从头算电子理论与统计力学的结合
3. Electronic and pseudomagnetic properties of hybrid carbon/boron-nitride nanomaterials via ab-initio calculations and elasticity theory [J] . Shayeganfar Farzaneh, Shahsavari Rouzbeh Carbon: An International Journal Sponsored by the American Carbon Society . 2016,第Null期

机译：碳-氮化硼杂化纳米材料从头算和弹性理论的电子和拟磁性能
4. Ab-Initio Theory of Grain-Boundary Segregation in α-Alumina: Energetics, Atomistic and Electronic Structures [C] . Stefano Fabris, Christian Elsaesser, Materials Research Society Materials Research Society Symposium . 2003

机译：α-氧化铝晶界隔离的AB-Init理论：能量学，原子和电子结构
5. Diradical electronic structures from ab initio theory. [D] . Worthington, Sharon Eileen. 1997

机译：从头算的双自由基电子结构。
6. A combined magnetic circular dichroism and density functional theory approach for the elucidation of electronic structure and bonding in three- and four-coordinate iron(ii)–N-heterocyclic carbene complexes [O] . Kathlyn L. Fillman, Jacob A. Przyojski, Malik H. Al-Afyouni, 2015

机译：电磁圆二色性和密度泛函理论的组合方法用于阐明三和四坐标铁（ii）-N-杂环卡宾配合物中的电子结构和键
7. Ab initio calculations of free energy of activation at multiple electronic structure levels made affordable: An effective combination of perturbation theory and machine learning [O] . Tomas Bucko, Monika Gešvandtnerová, Dario Rocca 2020

机译：AB Initio在多种电子结构水平下激活的自由能量计算实惠：扰动理论和机器学习的有效组合

From the electronic structure to the macroscopic magnetic behaviour of rare-earth intermetallics: a combination of ab initio electron theory with statistical mechanics and elasticity theory

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