期刊
PHASE TRANSITIONS
卷 89, 期 12, 页码 1155-1164出版社
TAYLOR & FRANCIS LTD
DOI: 10.1080/01411594.2016.1156111
关键词
Magnetic moment; pressure-induced phase transition; bulk modulus; rare earth oxides; metallicity; mBJ potential
资金
- Malaysian Ministry of Science, Technology and Innovation (MOSTI) [06-01-02-SF0988]
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.
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