First-Principles Computation of YVO3; Combining Path-Integral Renormalization Group with Density-Functional Approach
| dc.creator | Otsuka, Yuichi | |
| dc.creator | Imada, Masatoshi | |
| dc.date | 2006-09-30 | |
| dc.date.accessioned | 2026-07-07T07:42:33Z | |
| dc.date.available | 2026-07-07T07:42:33Z | |
| dc.description | We investigate the electronic structure of the transition-metal oxide YVO3 by a hybrid first-principles scheme. The density-functional theory with the local-density-approximation by using the local muffin-tin orbital basis is applied to derive the whole band structure. The electron degrees of freedom far from the Fermi level are eliminated by a downfolding procedure leaving only the V 3d t2g Wannier band as the low-energy degrees of freedom, for which a low-energy effective model is constructed. This low-energy effective Hamiltonian is solved exactly by the path-integral renormalization group method. It is shown that the ground state has the G-type spin and the C-type orbital ordering in agreement with experimental indications. The indirect charge gap is estimated to be around 0.7 eV, which prominently improves the previous estimates by other conventional methods. | |
| dc.identifier | https://arxiv.org/abs/cond-mat/0610012 | |
| dc.identifier | http://arxiv.org/abs/cond-mat/0610012 | |
| dc.identifier | J. Phys. Soc. Jpn. 75, 124707 (2006). | |
| dc.identifier | doi:10.1143/JPSJ.75.124707 | |
| dc.identifier.uri | http://salesiana.dossiersoluciones.com/handle/123456789/122486 | |
| dc.subject | Strongly Correlated Electrons | |
| dc.title | First-Principles Computation of YVO3; Combining Path-Integral Renormalization Group with Density-Functional Approach | |
| dc.type | text |