Abstract
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.
| Original language | English |
|---|---|
| Article number | 124707 |
| Journal | Journal of the Physical Society of Japan |
| Volume | 75 |
| Issue number | 12 |
| DOIs | |
| Publication status | Published - 2006 Dec 1 |
| Externally published | Yes |
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Keywords
- Charge gap
- Density-functional theory
- First-principles calculation
- Local-density- approximation
- Mott transition
- Orbital order
- Path-integral renormalization group
- Transition-metal oxide
ASJC Scopus subject areas
- Physics and Astronomy(all)
Cite this
First-principles computation of YVO3 : Combining path-integral renormalization group with density-functional approach. / Otsuka, Yuichi; Imada, Masatoshi.
In: Journal of the Physical Society of Japan, Vol. 75, No. 12, 124707, 01.12.2006.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - First-principles computation of YVO3
T2 - Combining path-integral renormalization group with density-functional approach
AU - Otsuka, Yuichi
AU - Imada, Masatoshi
PY - 2006/12/1
Y1 - 2006/12/1
N2 - 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.
AB - 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.
KW - Charge gap
KW - Density-functional theory
KW - First-principles calculation
KW - Local-density- approximation
KW - Mott transition
KW - Orbital order
KW - Path-integral renormalization group
KW - Transition-metal oxide
UR - http://www.scopus.com/inward/record.url?scp=33847283055&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=33847283055&partnerID=8YFLogxK
U2 - 10.1143/JPSJ.75.124707
DO - 10.1143/JPSJ.75.124707
M3 - Article
AN - SCOPUS:33847283055
VL - 75
JO - Journal of the Physical Society of Japan
JF - Journal of the Physical Society of Japan
SN - 0031-9015
IS - 12
M1 - 124707
ER -