Interplay of strain and magnetism in La1-xSrxMnO3 from first principles

Colizzi  G; Filippetti  A; Cossu  FFiorentini  V

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Interplay of strain and magnetism in La1-xSrxMnO3 from first principles

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The structural, electronic, and magnetic properties of La0.625Sr0.375MnO3 under planar and orthogonal (i.e., uniaxial) strains are investigated from first-principles generalized gradient approximation (GGA) and GGA+U approaches. We analyze a series of magnetic phase transitions from ferromagnetic to A-type and C-type antiferromagnetic orderings caused by uniaxial strain at various in-plane lattice constants. The competition between ferromagnetic and antiferromagnetic interactions obeys the following general rule: antiferromagnetic coupling is enhanced in the direction parallel to applied strain, while ferromagnetic coupling is enhanced in the orthogonal direction. The microscopic mechanisms at the basis of the strain effects are analyzed in detail.

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《Physical review, B. Condensed matter and materials physics》 |2008年第23期|235122-1-235122-12-0|共12页
作者
Colizzi G; Filippetti A; Cossu FFiorentini V;
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作者单位

[Colizzi, G] Univ Cagliari, Dipartimento Fis, I-09042 Monserrato, Ca, Italy;

Univ Cagliari, INFM SLACS, I-09042 Monserrato, Ca, Italy;

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正文语种英语
中图分类固体物理学;
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ab initio calculations; APW calculations; density functional theory; ferromagnetic-antiferromagnetic transitions; lanthanum compounds; lattice constants; strontium compounds; LA0.7SR0.3MNO3 THIN-FILMS; TOTAL-ENERGY CALCULATIONS; AUGMENTED-WAVE METHOD; COLOSSAL MAGNETORESISTANCE; PHASE-DIAGRAM; BASIS-SET; PRESSURE; MANGANITES; SPECTROSCOPY; TRANSITION;

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Interplay of strain and magnetism in La1-xSrxMnO3 from first principles

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