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First-principles investigations of the magnetic phase diagram of Gd_(1-x)Ca_xMnO_3

机译：第一原理对GD_（1-x）CA_XMNO_3的磁相图的调查

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摘要

We studied the magnetic phase diagram of the rare-earth manganites series Gd1-xCaxMnO3 (GCMO) over the full concentration range based on density functional theory. GCMO has been shown to form solid solutions. We take into account this disordered character by adapting special quasi-random structures at different concentration steps. The magnetic phase diagram is mainly described by means of the magnetic exchange interactions between the Mn sites, and Monte Carlo simulations were performed to estimate the corresponding transition temperatures. They agree very well with recent experiments. The hole-doped region x 0.5 shows a strong ferromagnetic ground state, which competes with A-type antiferromagnetism at higher Ca concentrations x 0.6.
机译：基于密度泛函理论，我们在全浓度范围内研究了稀土锰矿系列GD1-XCAXMNO3（GCMO）的磁相图。 GCMO已被证明形成固体解决方案。我们通过在不同浓度步骤中调整特殊的准随机结构来考虑这种无序性的性格。磁相图主要通过Mn位点之间的磁交换相互作用来描述，并且进行蒙特卡罗模拟以估计相应的过渡温度。他们同意最近的实验。空穴掺杂区域X <0.5表示强的铁磁性接地状态，其在较高的Ca浓度x> 0.6处与型反铁磁体竞争。

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  • 来源
    《Physical review》 |2019年第14期|144428.1-144428.10|共10页
  • 作者

    Ben Hamed Hichem; Hoffmann Martin; Adeagbo Waheed A.; Ernst Arthur; Hergert Wolfram; Hynninen Teemu; Kokko Kalevi; Paturi Petriina;

  • 作者单位

    Martin Luther Univ Halle Wittenberg Inst Phys Von Seckendorff Pl 1 D-06120 Halle Germany;

    Johannes Kepler Univ Linz Inst Theoret Phys Altenberger Str 69 A-4040 Linz Austria;

    Martin Luther Univ Halle Wittenberg Inst Phys Von Seckendorff Pl 1 D-06120 Halle Germany;

    Johannes Kepler Univ Linz Inst Theoret Phys Altenberger Str 69 A-4040 Linz Austria|Max Planck Inst Microstruct Phys Weinberg 2 D-06120 Halle Germany;

    Martin Luther Univ Halle Wittenberg Inst Phys Von Seckendorff Pl 1 D-06120 Halle Germany;

    Univ Turku Dept Phys & Astron Wihuri Phys Lab FI-20014 Turku Finland;

    Univ Turku Dept Phys & Astron FIN-20014 Turku Finland|Turku Univ Ctr Mat & Surfaces MatSurf FIN-20014 Turku Finland;

    Univ Turku Dept Phys & Astron Wihuri Phys Lab FI-20014 Turku Finland;

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