2003
DOI: 10.1103/physrevb.67.035101
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Anisotropic optical conductivities due to spin and orbital ordering inLaVO3andYVO3

Abstract: The anisotropy of low energy (0∼5eV) optical excitations in strongly correlated transition-metal oxides is closely related to the spin and orbital orderings. The recent successes of LDA+U method in describing the magnetic and electronic structures enable us to calculate the optical conductivity from first-principles. The LaVO3 and YVO3, both of which have 3d 2 configuration and have various spin and orbital ordered phases at low temperature, show distinct anisotropy in the optical spectra. The effects of spin … Show more

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Cited by 39 publications
(40 citation statements)
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“…20,21, and 23) as none of the different data sets is in agreement with the theoretical predictions. 10,11,22 Here, we report on a detailed analysis of the optical conductivity σ (ω) of YVO 3 , GdVO 3 , and CeVO 3 in the frequency range from 0.8 to 5.0 eV for temperatures from 20 K to 500 K. Our results clarify the striking discrepancies of the data reported in Refs. 20,21,23 for YVO 3 .…”
Section: Introductionsupporting
confidence: 76%
“…20,21, and 23) as none of the different data sets is in agreement with the theoretical predictions. 10,11,22 Here, we report on a detailed analysis of the optical conductivity σ (ω) of YVO 3 , GdVO 3 , and CeVO 3 in the frequency range from 0.8 to 5.0 eV for temperatures from 20 K to 500 K. Our results clarify the striking discrepancies of the data reported in Refs. 20,21,23 for YVO 3 .…”
Section: Introductionsupporting
confidence: 76%
“…A 7 × 7 × 5, 5 × 7 × 7 and 7 × 7 × 5 Monkhorst-Pack k-point mesh centered at Γ point are adopted for ( The Hubbard repulsion U eff (= U − J) is imposed on Ti's/V's 3d and La's 4f orbitals using the Dudarev implementation [26]. According to previous literature [27][28][29], U eff (Ti)=2.3 eV, U eff (V)=3 eV, and U eff (La)=8 eV are proper to reproduce the experimental properties and thus are adopted as default parameters in the following calculations, if not noted explicitly.…”
Section: Models and Methodsmentioning
confidence: 99%
“…To the best of our knowledge, there have been no neutron diffuse scattering experiments to detect the presence of the RF spins for any of the orthovanadate RVO 3 compounds. However, other experimental probes such as optical conductivity studies on LaVO 3 [34] or phonon activity studies on YVO 3 [35] have already suggested that inhomogeneity may play an important role in these materials. In the case of YVO 3 , Massa et al [35] suggested that the presence of faulty orbitals in the material is connected with lattice inhomogeneity.…”
Section: Iv-discussionmentioning
confidence: 99%