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Charge density functional plus U calculation of lacunar spinel GaM 4 Se 8 (M = Nb, Mo, Ta, and W)
| Content Provider | Semantic Scholar |
|---|---|
| Author | Lee, Hyunggeun Jeong, Min Yong Sim, Jae-Hoon Yoon, Hongkee Ryee, Siheon Han, Myung Joon |
| Copyright Year | 2019 |
| 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. |
| Starting Page | 47005 |
| Ending Page | 47005 |
| Page Count | 1 |
| File Format | PDF HTM / HTML |
| DOI | 10.1209/0295-5075/125/47005 |
| Volume Number | 125 |
| Alternate Webpage(s) | http://export.arxiv.org/pdf/1901.00647 |
| Alternate Webpage(s) | https://arxiv.org/pdf/1901.00647v1.pdf |
| Alternate Webpage(s) | https://doi.org/10.1209/0295-5075%2F125%2F47005 |
| Language | English |
| Access Restriction | Open |
| Content Type | Text |
| Resource Type | Article |
