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.

Title

Phase Transitions A Multinational Journal

Publisher

Taylor and Francis

Publisher Country

United Kingdom

Indexing

Thomson Reuters

Impact Factor

1.06

Publication Type

Online only

Volume

89

Year

2016

Pages

1155-1164