Lattice dynamics in FeSe via inelastic x-ray scattering and first-principles calculations
Lattice dynamics in FeSe via inelastic x-ray scattering and first-principles calculations
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DOI：
10.1103/physrevb.101.035126
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发表时间：
2019-12
影响因子：
3.7
通讯作者：
N. Murai;T. Fukuda;M. Nakajima;M. Kawamura;D. Ishikawa;S. Tajima;A. Baron
中科院分区：
文献类型：
--
作者：
N. Murai;T. Fukuda;M. Nakajima;M. Kawamura;D. Ishikawa;S. Tajima;A. Baron
本文报道了FeSe超导体中声子的非弹性X射线散射研究。在非磁态下，将实验声子色散与密度泛函理论（DFT）计算结果进行比较，发现两者之间存在显著的差异。通过在DFT计算中考虑自旋极化，尽管实验中没有磁序，但总体一致性得到了改善。这种计算给出了一个现实的近似，在DFT水平上，FeSe的无序顺磁状态，其中存在强自旋波动。
We report an inelastic x-ray scattering investigation of phonons in FeSe superconductor. Comparing the experimental phonon dispersion with density functional theory (DFT) calculations in the non-magnetic state, we found a significant disagreement between them. Improved overall agreement was obtained by allowing for spin-polarization in the DFT calculations, despite the absence of magnetic order in the experiment. This calculation gives a realistic approximation, at DFT level, of the disordered paramagnetic state of FeSe, in which strong spin fluctuations are present.