Hubbard and Hund exchange in transition metal oxides: Screening versus localization trends from constrained random phase approximation
In this work, we address the question of calculating the local effective Coulomb interaction
matrix in materials with strong electronic Coulomb interactions from first-principles. To this …
matrix in materials with strong electronic Coulomb interactions from first-principles. To this …
Anomalous Antiferromagnetism in Metallic Determined by Resonant X-ray Scattering
We studied the magnetic ordering of thin films and bulk crystals of rutile RuO 2 using
resonant x-ray scattering across the Ru L 2 absorption edge. Combining polarization …
resonant x-ray scattering across the Ru L 2 absorption edge. Combining polarization …
Exploring the role of nonlocal Coulomb interactions in perovskite transition metal oxides
Employing the density functional theory incorporating on-site and inter-site Coulomb
interactions (DFT+ U+ V), we have investigated the role of the nonlocal interactions on the …
interactions (DFT+ U+ V), we have investigated the role of the nonlocal interactions on the …
Ferromagnetism and ferroelectricity in a superlattice of antiferromagnetic perovskite oxides without ferroelectric polarization
We study the structural, electronic, and magnetic properties of the SrCrO3/YCrO3
superlattice and their dependence on epitaxial strain. We discover that the superlattice …
superlattice and their dependence on epitaxial strain. We discover that the superlattice …
Comparative DFT+ U and HSE study of the oxygen evolution electrocatalysis on perovskite oxides
V Tripkovic, HA Hansen… - The Journal of …, 2018 - ACS Publications
The most common method for incorporating strong electron correlations is either to apply the
Hubbard U correction on top of standard density functional theory calculations (DFT) or to …
Hubbard U correction on top of standard density functional theory calculations (DFT) or to …
Charge disproportionation, mixed valence, and Janus effect in multiorbital systems: A tale of two insulators
Multiorbital Hubbard models host strongly correlated “Hund's metals” even for interactions
much stronger than the bandwidth. We characterize this interaction-resilient metal as a …
much stronger than the bandwidth. We characterize this interaction-resilient metal as a …
: An Anomalous Antiferromagnetic Metallic Oxide
AC Komarek, SV Streltsov, M Isobe, T Möller… - Physical review …, 2008 - APS
Combining infrared reflectivity, transport, susceptibility, and several diffraction techniques,
we find compelling evidence that CaCrO 3 is a rare case of a metallic and antiferromagnetic …
we find compelling evidence that CaCrO 3 is a rare case of a metallic and antiferromagnetic …
Neutron diffraction study of phase transitions in perovskite-type strontium molybdate SrMoO3
RB Macquart, BJ Kennedy, M Avdeev - Journal of Solid State Chemistry, 2010 - Elsevier
The structure of a polycrystalline sample of SrMoO3 has been investigated using powder
neutron diffraction from 5 to 300K, to reveal two structural phase transitions, the first from the …
neutron diffraction from 5 to 300K, to reveal two structural phase transitions, the first from the …
Melting of Pb Charge Glass and Simultaneous Pb–Cr Charge Transfer in PbCrO3 as the Origin of Volume Collapse
A metal to insulator transition in integer or half integer charge systems can be regarded as
crystallization of charges. The insulating state tends to have a glassy nature when …
crystallization of charges. The insulating state tends to have a glassy nature when …
Magnetic order, transport and infrared optical properties in the CrO system ( Ca, Sr, and Pb)
AC Komarek, T Möller, M Isobe, Y Drees, H Ulbrich… - Physical Review B …, 2011 - APS
The crystal structure and magnetic structure of the chromate series A CrO 3 (A= Ca, Sr, Pb)
where Cr exhibits the unusual Cr 4+ oxidation state have been studied by comprehensive …
where Cr exhibits the unusual Cr 4+ oxidation state have been studied by comprehensive …