Pressure dependence of the Curie temperature in bcc iron studied by ab initio simulations

F. Koermann; A. Dick; T. Hickel; J. Neugebauer

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Pressure dependence of the Curie temperature in bcc iron studied by ab initio simulations

机译：从头算模拟研究密件抄送铸铁中居里温度的压力依赖性

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The pressure dependence of the Curie temperature in bcc iron has been studied employing spin-density-functional theory in combination with the Heisenberg model. We show that the results correctly predict an essential independence of the Curie temperature of bcc iron on the external pressure, in agreement with the experimental findings. This behavior is explained as a result of a competition between the decrease in the local magnetic moments and the increase in the magnetic coupling as function of rising pressure.

机译：结合自旋密度泛函理论和Heisenberg模型，研究了bcc铁中居里温度的压力依赖性。我们表明，结果与实验结果一致，正确地预测了bcc铁的居里温度对外部压力的本质独立性。解释这种行为是由于局部磁矩的减小与磁耦合的增加之间的竞争（随压力上升而变化）的结果。

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来源
《Physical review》 |2009年第18期|184406.1-184406.5|共5页
作者
F. Koermann; A. Dick; T. Hickel; J. Neugebauer;
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作者单位

Max-Planck-Institut fuer Eisenforschung GmbH, D-40237 Dusseldorf, Germany;

Max-Planck-Institut fuer Eisenforschung GmbH, D-40237 Dusseldorf, Germany;

Max-Planck-Institut fuer Eisenforschung GmbH, D-40237 Dusseldorf, Germany;

Max-Planck-Institut fuer Eisenforschung GmbH, D-40237 Dusseldorf, Germany;

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正文语种 eng
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关键词
spin waves; density functional theory; local density approximation; gradient and other corrections; fe and its alloys;

机译：自旋波密度泛函理论;局部密度近似;梯度和其他校正;铁及其合金;

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Pressure dependence of the Curie temperature in bcc iron studied by ab initio simulations

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