Gendron F, Cliche N, Amadon B
CEA, DAM, DIF, F-91297 Arpajon, France.
Université Paris-Saclay, CEA, Laboratoire Matière en Conditions Extrêmes, 91680 Bruyères-le-Châtel, France.
J Phys Condens Matter. 2022 Sep 26;34(46). doi: 10.1088/1361-648X/ac8fd0.
We use the combination of density functional theory and dynamical mean-field theory to compute the Curie temperature of the iron body-centered cubicphase and probe its pressure dependence. Our calculations reveal thatTCshows a decrease which is very weak over a domain of pressures that is much larger than the stability domain of thephase. This is consistent with the experimental results. We highlight the importance of the Hund's couplingnot only on the electronic and magnetic properties but also on the structural properties. Lastly, we analyze the electronic and magnetic properties under pressure and discuss the evolution of magnetic moments in both phases in relation to the change of Curie temperature.
我们使用密度泛函理论和动态平均场理论相结合的方法来计算体心立方铁相的居里温度，并探究其对压力的依赖性。我们的计算结果表明，在比该相稳定域大得多的压力范围内，居里温度呈现出非常微弱的下降。这与实验结果一致。我们强调了洪德耦合不仅对电子和磁性性质，而且对结构性质的重要性。最后，我们分析了压力下的电子和磁性性质，并讨论了两个相中磁矩的演变与居里温度变化的关系。
