Journal article
Lattice normal modes and electronic properties of the correlated metal LaNiO3
Physical review. B, v 84(14)
03 Oct 2011
Abstract
We use density functional theory calculations to study the lattice vibrations and electronic properties of the correlated metal LaNiO3. To characterize the rhombohedral-to-cubic structural phase transition of perovskite LaNiO3, we examine the evolution of the Raman-active phonon modes with temperature. We find that the A(1g) Raman mode, whose frequency is sensitive to the electronic band structure, is a useful signature to characterize the octahedral rotations in rhombohedral LaNiO3. We also study the importance of electron-electron correlation effects on the electronic structure with two approaches that go beyond the conventional band theory [local spin density approximation (LSDA)]: the local spin density + Hubbard U method (LSDA + U) and hybrid exchange-correlation density functionals that include portions of exact Fock exchange. We find that the conventional LSDA accurately reproduces the delocalized nature of the valence states in LaNiO3 and gives the best agreement with the available experimental data on the electronic structure of LaNiO3. Based on our calculations, we show that the electronic screening effect from the delocalized Ni 3d and O-2p states mitigates the electronic correlations of the d(7) Ni cations, making LaNiO3 a weakly correlated metal.
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Details
- Title
- Lattice normal modes and electronic properties of the correlated metal LaNiO3
- Creators
- Gaoyang Gou - University of PennsylvaniaIlya Grinberg - University of PennsylvaniaAndrew M. Rappe - University of PennsylvaniaJames M. Rondinelli - Drexel University
- Publication Details
- Physical review. B, v 84(14)
- Publisher
- Amer Physical Soc
- Number of pages
- 13
- Grant note
- HPCMO N00014-11-1-0664; N00014-11-1-0578 / US Office of Naval Research; Office of Naval Research DE-FG02-07ER46431 / US Department of Energy; United States Department of Energy (DOE) DMR-0843934 / NSF; National Science Foundation (NSF) 0843934 / Direct For Mathematical & Physical Scien; National Science Foundation (NSF); NSF - Directorate for Mathematical & Physical Sciences (MPS)
- Resource Type
- Journal article
- Language
- English
- Academic Unit
- Mechanical Engineering and Mechanics
- Web of Science ID
- WOS:000295486700006
- Scopus ID
- 2-s2.0-80155126613
- Other Identifier
- 991019330795604721
InCites Highlights
Data related to this publication, from InCites Benchmarking & Analytics tool:
- Collaboration types
- Domestic collaboration
- Web of Science research areas
- Materials Science, Multidisciplinary
- Physics, Applied
- Physics, Condensed Matter