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- W3105957788 abstract "Charge density functional plus $U$ calculations are carried out to examine the validity of molecular $J_text{eff}$=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 $J_text{eff}$=1/2 material Sr$_2$IrO$_4$. It is found that the previously suggested $J_text{eff}$=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 $J_text{eff}$ state in this series of materials, which can hopefully motivate the future exploration toward its verification and the further search for new functionalities." @default.
- W3105957788 created "2020-11-23" @default.
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- W3105957788 date "2019-03-25" @default.
- W3105957788 modified "2023-10-18" @default.
- W3105957788 title "Charge density functional plus U calculation of lacunar spinel GaM <sub>4</sub> Se <sub>8</sub> (M = Nb, Mo, Ta, and W)" @default.
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- W3105957788 doi "https://doi.org/10.1209/0295-5075/125/47005" @default.
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