First-principle calculation for the phonon structure on iron-based superconductors

Nakamura H; Hayashi N; Nakai N; Machida M

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First-principle calculation for the phonon structure on iron-based superconductors

机译：铁基超导体声子结构的第一性原理计算

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We perform first-principle phonon calculations for three typical iron-based superconductors, i.e., LaFeAsO,BaFe2As2, and FeSe. Though those crystals have different structures, we find that the optical modes associated with Fe vibration have almost similar characters. Moreover, we examine the pressure effect on phonons in FeSe. By increasing the external pressure, the phonon mode frequency related to Fe vibration effectively rises up and the electronic density of states at Fermi level also increases. These results may correlate to the critical temperature enhancement under high pressure.

机译：我们对三种典型的铁基超导体LaFeAsO，BaFe2As2和FeSe进行第一性原理声子计算。尽管这些晶体具有不同的结构，但我们发现与Fe振动相关的光学模式具有几乎相似的特性。此外，我们研究了FeSe中声子对声子的压力效应。通过增加外部压力，与Fe振动相关的声子模频率有效地上升，费米能级的电子密度也增加。这些结果可能与高压下的临界温度升高有关。

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《Physica, C. Superconductivity and its applications》 |2009年第20期|共3页
作者
Nakamura H; Hayashi N; Nakai N; Machida M;
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正文语种 eng
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Iron-based superconductor; Phonon; First-principle calculation;

机译：铁基超导体声纳第一性原理计算;

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1. First-principle calculation for the phonon structure on iron-based superconductors [J] . Nakamura H, Hayashi N, Nakai N, Physica, C. Superconductivity and its applications . 2009,第15a20期

机译：铁基超导体声子结构的第一性原理计算
2. Magnetic structure and phonon spectra of iron-based superconductors: A first-principle study [J] . Nakamura H., MacHida M., Baron A.Q.R., Physica, C. Superconductivity and its applications . 2010,第Suppla期

机译：铁基超导体的磁结构和声子谱：第一性原理研究
3. First-principle electronic structure calculations for magnetic moment in iron-based superconductors: An LSDA plus negative U study [J] . Nakamura H, Hayashi N, Nakai N, Physica, C. Superconductivity and its applications . 2009,第15a20期

机译：铁基超导体磁矩的第一性原理电子结构计算：LSDA加负U研究
4. Unconventional Iron-Based Superconductor CsCa2Fe4As4F2: A First-Principle Study [C] . Birender Singh, Pradeep Kumar International Conference on Condensed Matter and Applied Physics . 2017

机译：非常规铁基超导CSCA2FE4AS4F2：第一原理研究
5. A First-Principles, Tight-Binding and Coherent Potential Study of 1-1 Type Iron-based Superconductor FeSexTe 1?x [D] . Koufos, Alexander P. 2014

机译：1-1型铁基超导体Fesexte 1的第一原理，紧密绑定和相干潜在研究
6. Electronic structure of quasi-one-dimensional superconductor K2Cr3As3 from first-principles calculations [O] . Hao Jiang, Guanghan Cao, Chao Cao -1

机译：从第一性原理计算准一维超导体K2Cr3As3的电子结构
7. Improper s-wave symmetry of the electronic pairing in iron-based superconductors by first-principles calculations [O] . Casula, M., Sorella, S. 2013

机译：通过第一性原理计算铁基超导体中电子配对的s波对称性不当

First-principle calculation for the phonon structure on iron-based superconductors

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