期刊
PHYSICAL REVIEW LETTERS
卷 110, 期 7, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevLett.110.077401
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资金
- U.S. Department of Energy, Office of Science, Division of Materials Sciences and Engineering [10122]
- U.S. Department of Energy, Office of Science, Division of Chemical Sciences [48526]
- Department of Energy's Office of Biological and Environmental Research at Pacific Northwest National Laboratory
- Royal Society
- EPSRC [EP/H018328/1, EP/F067496]
- Engineering and Physical Sciences Research Council [EP/F067496/1] Funding Source: researchfish
- EPSRC [EP/F067496/1] Funding Source: UKRI
Experimental measurements and ab initio modeling of the optical transitions in strained G-type antiferromagnetic LaCrO3 resolve two decades of debate regarding the magnitude of the band gap and the character of the optical absorption spectrum in the visible-to-ultraviolet (up to similar to 5 eV) range in this material. Using time-dependent density functional theory and accounting for thermal disorder effects, we demonstrate that the four most prominent low-energy absorption features are due to intra-Cr t(2g)-e(g) (2.7, 3.6 eV), inter-Cr t(2g)-t(2g) (4.4 eV), and interion O 2p-Cr 3d (from similar to 5 eV) transitions and show that the excitation energies of the latter type can be strongly affected by the lattice strain. DOI: 10.1103/PhysRevLett.110.077401
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