Mechanism of structural phase transitions in KCrF3

被引：25

作者：

Autieri, Carmine ^{[1
,2
]}

Koch, Erik ^{[3
,4
]}

Pavarini, Eva ^{[2
,4
]}

机构：

[1] Univ Salerno, Dipartimento Fis ER Caianiello, I-84084 Fisciano, SA, Italy

[2] Forschungszentrum Julich, Inst Adv Simulat, D-52425 Julich, Germany

[3] German Res Sch Simulat Sci, D-52425 Julich, Germany

[4] Rhein Westfal TH Aachen, JARA High Performance Comp, D-52062 Aachen, Germany

来源：

PHYSICAL REVIEW B | 2014年 / 89卷 / 15期

关键词：

DENSITY-FUNCTIONAL THEORY; AUGMENTED-WAVE METHOD; ELECTRONIC-STRUCTURE; CORRELATED SYSTEMS; BAND-STRUCTURE; PEROVSKITE; INSULATORS; SPECTRA; LAMNO3;

D O I：

10.1103/PhysRevB.89.155109

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We study the origin of the cubic to tetragonal and tetragonal to monoclinic structural transitions in KCrF3, and the associated change in orbital order, paying particular attention to the relevance of super-exchange in both phases. We show that super-exchange is not the main mechanism driving these transitions. Specifically, it is not strong enough to be responsible for the high-temperature cubic to tetragonal transition and does not yield the type of orbital order observed in the monoclinic phase. The energy difference between the tetragonal and the monoclinic structure is tiny, and most likely results from the interplay between volume, covalency, and localization effects. The transition is rather driven by Slater exchange than super-exchange. Nevertheless, once the monoclinic distortions are present, super-exchange helps in stabilizing the low-symmetry structure. The orbital order we obtain for this monoclinic phase is consistent with the magnetic transition at 80 K.

引用

页数：8

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