2019/01/03 by Hyunggeun Lee, Min Yong Jeong, Jae-Hoon Sim +3 · 10 citations
Materials Science · Physics and Astronomy · #Advanced Condensed Matter Physics #Charge (physics) #Charge density #Density functional theory #Electronic band structure #Heusler alloys: electronic and magnetic properties #Local-density approximation #Rare-earth and actinide compounds #Series (stratigraphy) #State (computer science) #cond-mat.str-el
paper · pdf · doi:10.1209/0295-5075/125/47005
published in Europhysics Letters (EPL) 125(4), 47005 (Institute of Physics)
arxiv created 2019/01/03 · openalex created_date 2019/01/11 · openalex publication_date 2019/03/25 · arxiv updated 2019/05/01 · openalex updated_date 2026/08/06
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 GaM 4 Se 8 (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 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 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.