Charge density functional plus $U$ calculation of lacunar spinel GaM$_4$Se$_8$ (M = Nb, Mo, Ta, and W)

Hyunggeun Lee; Min Yong Jeong; Jae-Hoon Sim; Hongkee Yoon; Siheon Ryee; Myung Joon Han

doi:10.1209/0295-5075/125/47005

paper

Charge density functional plus $U$ calculation of lacunar spinel GaM $_{4}$ Se $_{8}$ (M = Nb, Mo, Ta, and W)

arXiv:1901.00647 · doi:10.1209/0295-5075/125/47005

Abstract

Charge density functional plus $U$ calculations are carried out to examine the validity of molecular $J_{eff}$ =1/2 and 3/2 state in lacunar spinel GaM $_{4}$ X $_{8}$ (M = Nb, Mo, Ta, and W). With LDA (spin-unpolarized local density approximation) $+ U$ , which has recently been suggested as the 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 Sr $_{2}$ IrO $_{4}$ . 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 the 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.

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Lattice dynamics and electronic excitations in a large family of lacunar spinels with a breathing pyrochlore lattice structure

Charge density functional plus U calculation of lacunar spinel GaM4​Se8​ (M = Nb, Mo, Ta, and W)

Abstract

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Cited by in corpus (1)

Charge density functional plus $U$ calculation of lacunar spinel GaM $_{4}$ Se $_{8}$ (M = Nb, Mo, Ta, and W)