Orbital order in NaTiO$_2$ : A first principles study
| Autor: | S. Koley, A. Taraphder, Ishwar Singh, Monika Dhariwal, Tulika Maitra |
|---|---|
| Rok vydání: | 2011 |
| Předmět: |
Condensed Matter - Materials Science
Condensed matter physics Spectral weight Strongly Correlated Electrons (cond-mat.str-el) Chemistry Fermi level Materials Science (cond-mat.mtrl-sci) FOS: Physical sciences General Chemistry Electronic structure Condensed Matter Physics Condensed Matter - Strongly Correlated Electrons symbols.namesake Non-bonding orbital Materials Chemistry symbols Order (group theory) Hexagonal lattice |
| DOI: | 10.48550/arxiv.1109.1426 |
| Popis: | The debate over the orbital order in layered triangular lattice system NaTiO$_2$ has been rekindled by the recent experiments of McQueen, et al. \cite{cava} on NaVO$_2$ ({\em Phys. Rev. Lett.} {\bf 101}, 166402 (2008)). In view of this, the nature of orbital ordering, in both high and low temperature states, is studied using an ab-initio electronic structure calculation. The orbital order observed in our calculations in the low temperature structure of NaTiO$_2$ is consistent with the predictions of McQueen, et. al. An LDA plus dynamical mean-field calculation shows considerable transfer of spectral weight from the Fermi level but no metal- insulator transition, confirming the poor metallic behaviour observed in transport measurements. Comment: 6 pages, 6 figures |
| Databáze: | OpenAIRE |
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