Electronic properties of novel 6 K superconductor LiFeP in comparison with LiFeAs from first principles calculations

Shein IR; Ivanovskii AL

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Electronic properties of novel 6 K superconductor LiFeP in comparison with LiFeAs from first principles calculations

机译：Electronic properties of novel 6 K superconductor LiFeP in comparison with LiFeAs from first principles calculations

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摘要

Very recently, the new 6 K superconductor (SC) LiFeP, the first arsenic-free analog of the family of the so-called "111" FeAs SCs, was discovered. Here, based on first-principle FLAPW-GGA calculations, the band structure, density of states, Fermi surface topology, electron density distribution and effective atomic charges for the new SC LiFeP are investigated for the first time and discussed in comparison with isostructural and isoelectronic LiFeAs. In addition, the theoretical shapes of FeL X-ray emission spectra for LiFeP and LiFeAs are evaluated and compared with available experiments.

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来源
《Solid State Communications》 |2010年第4期|152-156|共5页
作者
Shein IR; Ivanovskii AL;
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作者单位

Institute of Solid State Chemistry, Ural Branch, Russian Academy of Sciences, Pervomaiskaya Street, 91, Ekaterinburg, 620990, Russia;

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原文格式 PDF
正文语种英语
中图分类固体物理学;
关键词
superconductor; atomic charges; emission;

Electronic properties of novel 6 K superconductor LiFeP in comparison with LiFeAs from first principles calculations

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