Pressure effect on the electronic properties of cerium monochalcogenides CeX (X=S, Se, Te) using modified becke-johnson exchange potential and LDA+U

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Abstract

We present a systematic and comparative study of the electronic properties of CeX monochalcogenides, The density of state (DOS) and electronic band structure of CeX (X=S, Se, Te) have been calculated using the full-potential linearized augmented plane-wave (FP-LAPW) + local orbital (lo) method based on the density functional theory (DFT), which is implemented in WIEN2k code. The trends in the high pressure behavior of these systems are discussed. Four approximations for the exchange-correlation functional have been used, the GGA's of Perdew-Burke-Ernzherhof. (PBE08), Engel-Vosko (EV93), a modified version of the exchange potential proposed by Becke and Johnson (MBJ), and LDA+U is used to calculate the band gaps at different pressures. All methods allow for a description of the Ce f electrons as either localized or delocalized, it is found that the underestimations of the bandgap by means of LDA- GGA and Engel-Vosko are considerably improved by using the modified Becke-Johnson (MBJ) potential for all compounds in the series, On the other hand, LDA+U, method gives good results for the lighter chalcogenides, but it fails to give good results for the heavier cerium monochalcogenides.

Original languageEnglish
Title of host publicationMicro/Nano Science and Engineering
PublisherTrans Tech Publications
Pages390-395
Number of pages6
ISBN (Print)9783038350866
DOIs
Publication statusPublished - 2014
EventJoint International Conference on Nanoscience, Engineering and Management, BOND21 - Penang, Malaysia
Duration: Aug 19 2013Aug 21 2013

Publication series

NameAdvanced Materials Research
Volume925
ISSN (Print)1022-6680

Other

OtherJoint International Conference on Nanoscience, Engineering and Management, BOND21
Country/TerritoryMalaysia
CityPenang
Period8/19/138/21/13

Keywords

  • Band structure
  • Density of states
  • Plane wave method

ASJC Scopus subject areas

  • Engineering(all)

Fingerprint

Dive into the research topics of 'Pressure effect on the electronic properties of cerium monochalcogenides CeX (X=S, Se, Te) using modified becke-johnson exchange potential and LDA+U'. Together they form a unique fingerprint.

Cite this