Volume 125, Number 4, February 2019
|Number of page(s)||5|
|Section||Condensed Matter: Electronic Structure, Electrical, Magnetic and Optical Properties|
|Published online||25 March 2019|
Charge density functional plus U calculation of lacunar spinel GaM4Se8(M = Nb, Mo, Ta, and W)
Department of Physics, KAIST - Daejeon 34141, Republic of Korea
Received: 5 October 2018
Accepted: 8 February 2019
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.
PACS: 71.15.Mb – Density functional theory, local density approximation, gradient and other corrections / 71.70.Ej – Spin-orbit coupling, Zeeman and Stark splitting, Jahn-Teller effect / 71.15.-m – Methods of electronic structure calculations
© EPLA, 2019
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