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首页> 外文期刊>Physical review >Magnetic Phase Transition In Two-phase Multiferroics Predicted From First Principles
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Magnetic Phase Transition In Two-phase Multiferroics Predicted From First Principles

机译：根据第一性原理预测的两相多铁磁性相变

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摘要

On the basis of first-principles electronic-structure calculations we predict that epitaxial multiferroic films-fabricated as ultrathin Fe films deposited on TiO_2-terminated (001) surfaces of ATiO_3 perovskites (A =Pb,Ba)-exhibit an unexpected change in their magnetic structure with increasing Fe-film thickness. The magnetic order changes from ferromagnetic, with a magnetization of about 3μm/atom for the 1 ML system, to ferrimagnetic with almost vanishing magnetization upon deposition of a second Fe layer. Ferromagnetic order is restored for thicker Fe films but with significantly reduced magnetization as compared to Fe bulk. The effect is understood in terms of hybridization of electronic states and geometric structure. The magnetoelectric coupling affects the size of the magnetic moments moderately; a spin-reorientation transition is not found.
机译：根据第一性原理的电子结构计算，我们预测以超薄铁膜形式制造的外延多铁性膜沉积在ATiO_3钙钛矿（A = Pb，Ba）的TiO_2端接（001）表面上时，其磁性会发生意外变化铁膜厚度增加的组织。磁阶从铁磁（在1 ML系统中磁化强度约为3μm/原子）变为亚铁磁，在沉积第二Fe层时磁化强度几乎消失。与较厚的Fe薄膜相比，较厚的Fe膜可恢复铁磁有序，但磁化强度显着降低。通过电子状态和几何结构的混合来理解该效果。磁电耦合适度地影响磁矩的大小。找不到自旋取向转变。

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