Theoretical study of the crystal and electronic properties of
The material α-RuCl 3, with a two-dimensional Ru honeycomb sublattice, has attracted
considerable attention because it may be a realization of the Kitaev quantum spin liquid …
considerable attention because it may be a realization of the Kitaev quantum spin liquid …
Orbital-selective Peierls phase in the metallic dimerized chain
Using ab initio density functional theory, here we systematically study the monolayer MoOCl
2 with a 4 d 2 electronic configuration. Our main result is that an orbital-selective Peierls …
2 with a 4 d 2 electronic configuration. Our main result is that an orbital-selective Peierls …
Origin of Insulating Ferromagnetism in Iron Oxychalcogenide
An insulating ferromagnetic (FM) phase exists in the quasi-one-dimensional iron
oxychalcogenide Ce 2 O 2 FeSe 2, but its origin is unknown. To understand the FM …
oxychalcogenide Ce 2 O 2 FeSe 2, but its origin is unknown. To understand the FM …
Magnetic states of the quasi-one-dimensional iron chalcogenide
Quasi-one-dimensional iron-based ladders and chains, with the 3 d iron electronic density
n= 6, are attracting considerable attention. Recently, a new iron chain system Ba 2 FeS 3 …
n= 6, are attracting considerable attention. Recently, a new iron chain system Ba 2 FeS 3 …
Electronic structure, magnetic properties, and pairing tendencies of the copper-based honeycomb lattice
Spin-1/2 chains with alternating antiferromagnetic (AFM) and ferromagnetic (FM) couplings
have attracted considerable interest due to the topological character of their spin excitations …
have attracted considerable interest due to the topological character of their spin excitations …
Prediction of orbital-selective Mott phases and block magnetic states in the quasi-one-dimensional iron chain under hole and electron do**
The recent detailed study of quasi-one-dimensional iron-based ladders, with the 3 d iron
electronic density n= 6, has unveiled surprises, such as orbital-selective phases. However …
electronic density n= 6, has unveiled surprises, such as orbital-selective phases. However …
Strongly anisotropic electronic and magnetic structures in oxide dichlorides and
The van der Waals oxide dichlorides MOX 2 (M= V, Ta, Nb, Ru, and Os; X= halogen
element), with different electronic densities, are attracting considerable attention …
element), with different electronic densities, are attracting considerable attention …
Oxygen Nonstoichiometry as a Source of Ferromagnetism in GdCoO3: First-Principle Investigation
By using the density functional theory, we have studied the electronic structure and
magnetism of the oxygen vacancy defect in GdCoO3 perovskite compound. We have carried …
magnetism of the oxygen vacancy defect in GdCoO3 perovskite compound. We have carried …
Frustrated network of indirect exchange paths between tetrahedrally coordinated Co in
We present a detailed study of the electronic and magnetic interactions of Ba 2 CoO 4,
structurally very uncommon because of the isolated CoO 4 distorted tetrahedral …
structurally very uncommon because of the isolated CoO 4 distorted tetrahedral …