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

Charge density functional plus U calculations are carried out to examine the validity of molecular Jeff = 1/2 and 3/2 states in lacunar spinel GaM4Se8 (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...

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Bibliographic Details
Published in:Europhysics letters 2019-02, Vol.125 (4), p.47005
Main Authors: Lee, Hyunggeun, Jeong, Min Yong, Sim, Jae-Hoon, Yoon, Hongkee, Ryee, Siheon, Han, Myung Joon
Format: Article
Language:English
Subjects:
71.15.-m
71.15.Mb
71.70.Ej
Approximation
Charge density
Charge materials
Current carriers
Molybdenum
Niobium
Spinel
Tantalum
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Summary:Charge density functional plus U calculations are carried out to examine the validity of molecular Jeff = 1/2 and 3/2 states in lacunar spinel GaM4Se8 (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 Jeff = 1/2 material Sr2IrO4. It is found that the previously suggested Jeff = 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 Jeff state in this series of materials, which can hopefully motivate the future exploration toward its verification and the further search for new functionalities.
ISSN:0295-5075
1286-4854
DOI:10.1209/0295-5075/125/47005