Related papers: Distorted magnetic orders and electronic structure…
The electronic structures of the cubic and tetragonal $\mathrm{MnV}_2\mathrm{O}_4$ have been studied by using hybrid-exchange density functional theory. The computed electronic structure of the tetragonal phase shows an anti-ferro orbital…
VOCl and other transition metal oxychlorides are candidate materials for next-generation rechargeable batteries. We have investigated the influence of the underlying magnetic order on the crystallographic and electronic structure by means…
Within the framework of the $s$-$d(f)$ exchange model in the mean-field approximation for square, simple cubic, body-centered and face-centered cubic lattices, the formation of a ferromagnetic, spiral, and commensurate antiferromagnetic…
We show that evolution of magnetic properties in FeS under pressure cannot be explained only in terms of a spin state transition. While uniform compression does show substantial suppression of the local magnetic moment and increase of the…
Despite of the importance of magnetism in possible relation to other key properties in iron-based superconductors, its understanding is still far from complete especially for FeSe systems. On one hand, the origin of the absence of magnetic…
We present a systematic investigation of the antiferromagnetic ordering and structural distortion for the series of Ba(Fe{1-x}Ru{x})2As2 compounds (0 <= x <= 0.246). Neutron and x-ray diffraction measurements demonstrate that, unlike for…
Spin splitting in electronic band structures via antiferromagnetic orders is a new route to control spin-polarized carriers that is available for spintronics applications. Here, we investigated the spin degree of freedom in the electronic…
The effects of Fe dopants in (Li$_{0.8}$Fe$_{0.2}$OH)FeSe on the electronic band structure are investigated by band unfolding ($k$-projection) technique based on first-principles supercell calculations. Doping 20\% Fe into the LiOH layers…
We carry out first-principles density-functional calculations of the antiferrodistortive (AFD) and ferroelectric (FE) soft-mode instabilities in tetragonal SrTiO3, with the structural degrees of freedom treated in a classical,…
First principles calculations were performed to study the ground state electronic properties of BaFeO3 (BFO) within the density functional theory (DFT). Adopting generalized gradient approximation (GGA) exchange and correlation functional…
We investigate magnetic properties of CrTe$_2$ within the density functional theory (DFT) approach in ferromagnetic phase and combination of DFT and dynamical mean field theory (DFT+DMFT) approach in paramagnetic phase. We show that few…
We studied the pressure effects on the electronic and structural properties of LaOFeAs by first-principles calculations. For the anti-ferromagnetic (AFM) phase with stripe- like aligned Fe spins, the electronic density of states at the…
We evaluate the charge and longitudinal spin response functions of a two-dimensional electron gas with $e^2/r$ interactions in an arbitrary state of spin polarization, using a structurally self-consistent approach to treat exchange and…
The magnetic structure of the iron monoarsenide FeAs is studied using first-principles calculations. We consider the collinear and non-collinear (spin-spiral wave) magnetic ordering and magnetic anisotropy. It is analitically shown that a…
Using an adapted Sn-flux growth technique we obtained comparatively large CeFeAsO single crystals of better quality than previously reported polycrystals or single crystals, as evidenced by much sharper anomalies at the structural and…
The role of doping Fe on the structural, magnetic and dielectric properties of frustrated antiferromagnet YMn1-xFexO3 (x less than or equal to 0.5) has been investigated. The neutron diffraction analysis shows that the structure of these…
We investigate the effect of structural deformation on the magnetic properties of orthorhombic CePdAl$_3$ in relation to its tetragonal polymorph. Utilizing x-ray and neutron diffraction we establish that the crystal structure has the…
Neutron diffraction and nuclear quadrupole resonance (NQR) measurements were employed to investigate magnetic order in the non-ferroelectric phase preceding the low-temperature multiferroic state in FeTe2O5Br. Refnement of the neutron…
We study the electronic structure and the magnetic properties of epitaxial (Ni1-xCox)Fe2O4(111) layers (x = 0 - 1) with thicknesses d = 1.7 - 5.2 nm grown on Al2O3(111)/Si(111) structures, to achieve a high value of inversion parameter y,…
The nematic order (nematicity) is considered one of the essential ingredients to understand the mechanism of Fe-based superconductivity. In most Fe-based superconductors (pnictides), nematic order is reasonably close to the…