Charge density functional plus U calculation of lacunar spinel GaM4Se8(M = Nb, Mo, Ta, and W). (25th March 2019)

• Record Type: Journal Article
• Authors: Lee, Hyunggeun; Jeong, Min Yong; Sim, Jae-Hoon; Yoon, Hongkee; Ryee, Siheon; Han, Myung Joon
• Is Part Of: Europhysics letters. Volume 125:Number 4(2019)
• Publication Date: 2019-03-25
• Subjects: 71.15.Mb -- 71.70.Ej -- 71.15.-m; Physics -- Periodicals; Electronic journals; 530.05
• DOI: 10.1209/0295-5075/125/47005
• Languages: English
• ISSNs: 0295-5075

Abstract

Abstract: Charge density functional plus U calculations are carried out to examine the validity of molecular J eff = 1/2 and 3/2 states in lacunar spinel GaM4 Se8 (M = Nb, Mo, Ta, and W). With LDA (spin-unpolarized local density approximation)+ U, which has recently been suggested as a more desirable choice than LSDA (local spin density approximation)+ U, we examine the band structure in comparison with the previous prediction based on the spin-polarized version of functional and with the prototypical J eff = 1/2 material Sr2 IrO4 . It is found that the previously suggested J eff = 1/2 and 3/2 band characters remain valid still in LDA+ U calculations while the use of charge-only density causes some minor differences. Our result provides further support for the novel molecular J eff state in this series of materials, which can hopefully motivate the future exploration toward its verification and the further search for new functionalities.