Electronic, structural and magnetic properties of TbO under pressure

FP-LAPW study

Samah Al-Qaisi, M. S. Abu-Jafar, Geri Kibe Gopir, R. Khenata

Research output: Contribution to journalArticle

4 Citations (Scopus)

Abstract

Using the framework of the density functional theory, we calculated electronic, magnetic and structural properties of terbium oxide (TbO) in rocksalt (RS), cesium chloride (CsCl) and zincblende (ZB). Full potential linearized augmented plane wave (FP-LAPW) method within the local spin density approximation (LSDA) and generalized gradient (PBE-GGA) approximations are used. Magnetic and non-magnetic calculations are performed and a modified version of Becke and Johnson (mBJ) exchange potential has been used to calculate the band gaps. We found that, although TbO is stable in a ferromagnetic state, it is stable in RS phase at ambient condition. Both LSDA and PBE-GGA calculations revealed that the three structures are metallic. However, using the mBJ calculation, it is clear that RS and CsCl phases of TbO compound are metallic, while ZB phase is found to be an insulator in the spin-up case and a semiconductor in the spin-down case at ambient pressure.

Original languageEnglish
Pages (from-to)1155-1164
Number of pages10
JournalPhase Transitions
Volume89
Issue number12
DOIs
Publication statusPublished - 1 Dec 2016

Fingerprint

Terbium
terbium
Electronic properties
Oxides
Structural properties
Magnetic properties
plane waves
Cesium
magnetic properties
oxides
zincblende
electronics
cesium
Metallic compounds
approximation
chlorides
Density functional theory
Energy gap
Semiconductor materials
insulators

Keywords

  • bulk modulus
  • Magnetic moment
  • mBJ potential
  • metallicity
  • pressure-induced phase transition
  • rare earth oxides

ASJC Scopus subject areas

  • Materials Science(all)
  • Instrumentation

Cite this

Electronic, structural and magnetic properties of TbO under pressure : FP-LAPW study. / Al-Qaisi, Samah; Abu-Jafar, M. S.; Gopir, Geri Kibe; Khenata, R.

In: Phase Transitions, Vol. 89, No. 12, 01.12.2016, p. 1155-1164.

Research output: Contribution to journalArticle

Al-Qaisi, Samah ; Abu-Jafar, M. S. ; Gopir, Geri Kibe ; Khenata, R. / Electronic, structural and magnetic properties of TbO under pressure : FP-LAPW study. In: Phase Transitions. 2016 ; Vol. 89, No. 12. pp. 1155-1164.
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