The electronic properties in the hole-doped 1111 compounds: An ab-initio description

被引：1

作者：

Benmeddah, N. ^{[1
]}

Zaoui, A. ^{[1
]}

Djermouni, M. ^{[1
]}

Kacimi, S. ^{[1
]}

Djebari, M. ^{[1
,2
]}

Kadiri, A. ^{[1
,2
]}

Boukortt, A. ^{[2
]}

机构：

[1] Univ Djillali Liabes Sidi Bel Abbes, Lab Phys Computat Mat, Sidi Bel Abbas 22000, Algeria

[2] Univ Abdel Hamid Ibn Badis Mostaganem, Lab Elaborat & Caracterisat Phys Mecan & Met Mat, Dept Genie Elect, Fac Sci & Technol, Mostaganem 27000, Algeria

来源：

PHYSICA C-SUPERCONDUCTIVITY AND ITS APPLICATIONS | 2019年 / 559卷

关键词：

APW plus lo; DFT plus U; Band structures; Fermi surfaces; Fe-pnictides; SUPERCONDUCTIVITY; PRESSURE;

D O I：

10.1016/j.physc.2019.01.008

中图分类号：

O59 [应用物理学];

学科分类号：

摘要：

First principles calculations are performed to study the electronic structure of the iron-based superconductor Pr1-xSrxFeAsO with 25% strontium concentration through a careful analysis of the Fermi surfaces and band dispersions in the vicinity of the Fermi level using the accurate augmented plane-wave plus local orbital method. We have applied the onsite Coulomb potential on the Pr-derived 4f orbitals for both PrFeAsO and Pr6Sr2Fe8As8O8 compounds. LSDA + U results show the main effects of the strontium states in the doped system. The volume, Fe-Pr distances and alpha (Fe-As-Fe) angle increase with the insertion of strontium atoms. The pocket with d(xy), character in the PrFeAsO becames into a pocket d(z)(2) character in the Pr1-xSrxFeAsO compound when As approximates to the Fe-plane. Finally, the Sr-doping induces the changes in the interatomic distances and bond angles, which are responsible for the phenomenon of superconductivity in this family of compounds.

引用

页码：8 / 13

页数：6

共 33 条

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