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

被引：27

作者：

Shein, I. R. ^{[1
]}

Ivanovskii, A. L. ^{[1
]}

机构：

[1] Russian Acad Sci, Inst Solid State Chem, Ural Branch, Ekaterinburg 620990, Russia

来源：

SOLID STATE COMMUNICATIONS | 2010年 / 150卷 / 3-4期

关键词：

New arsenic-free superconductor LiFeP; Electronic properties; Ab initio calculations; HIGH-TEMPERATURE SUPERCONDUCTORS; BAND-STRUCTURE; T-C; IRON; PRESSURE; PHASES;

D O I：

10.1016/j.ssc.2009.10.021

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

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. (C) 2009 Elsevier Ltd. All rights reserved.

引用

页码：152 / 156

页数：5

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