Structural and electronic properties of the pseudo-binary compounds PdX2 (X = P, S and Se)

被引：22

作者：

Hamidani, A. ^{[1
]}

Bennecer, B. ^{[1
]}

Zanat, K. ^{[1
]}

机构：

[1] Univ Guelma, Fac Sci & Engn, Phys Lab Guelma, Guelma 24000, Algeria

来源：

JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS | 2010年 / 71卷 / 01期

关键词：

Chalcogenides; Ab initio calculations; Crystal structure; Electronic structure; ELECTRICAL-PROPERTIES; CRYSTAL STRUCTURE; PYRITE-TYPE; CHALCOGENIDES; PNICTIDES; PALLADIUM; FES2;

D O I：

10.1016/j.jpcs.2009.10.004

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

We have investigated the structural and electronic properties of the PdX2 (X = P, S and Se) compounds. The calculations are based on the all-electron full potential linearized augmented plane wave plus local orbitals (FP-LAPW+lo) method. We have used the local density approximation for the exchange and correlation potential. The structural properties are determined through total energy and interatomic forces minimization. The equilibrium lattice constants agree well with the measured ones and the value of the bulk modulus decreased in going form PdP2 to PdSe2. The band structures and the densities of states are also presented and analyzed for these compounds. (C) 2009 Elsevier Ltd. All rights reserved.

引用

页码：42 / 46

页数：5

共 24 条

[1] Specifying targets of future research in photovoltaic devices containing pyrite (FeS2) by numerical modelling [J].