First-principles calculations of the instability leading to the Invar effect.
First-principles calculations of the instability leading to the Invar effect.
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DOI：
10.1103/physrevb.47.8706
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发表时间：
1993-04
期刊：
影响因子：
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通讯作者：
P. Entel;E. Hoffmann;P. Mohn;Karlheinz Schwarz;V. Moruzzi
中科院分区：
文献类型：
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作者：
P. Entel;E. Hoffmann;P. Mohn;Karlheinz Schwarz;V. Moruzzi
本文试图说明马氏体相变、因瓦尔效应、磁体积不稳定性和相关的低矩-高矩（LM-HM）相变之间的密切联系。为此，我们研究了有序fe3ni中eg态和μg态的电子占据和磁化的体积依赖性。我们发现，在这种化合物中，对小的四方畸变的不稳定性、因瓦尔行为和LM / HM相变是由具有不同成键特征的d轨道的电荷分布和磁顺序的微妙平衡造成的
An attempt is made to show the close connection between martensitic transformations, the Invar effect, magnetovolume instabilities, and associated low-moment-high-moment (LM-HM) transitions. For that purpose we study the volume dependence of electron occupation and magnetization of eg and μg states in ordered Fe 3 Ni. We show that in this compound the instability against small tetragonal distortions, the Invar behavior, and the LM⇄HM transitions are a consequence of the delicate balance of charge distribution and magnetic order from d orbitals having different bonding character