Related papers: Origin of monoclinic distortion and its impact on …
Within the RCo$_2$ family of compounds, a structural distortion linked with the onset of magnetic ordering around the critical temperature can be observed. One of the less explored RCo$_2$ compounds is TmCo$_2$ probably due to its low Curie…
We develop a procedure to determine the portion of exact Hartree-Fock exchange interaction contained in a hybrid density functional to treat the range of electronic correlation governing the physics of a system as a function of a…
A mechanism of superconductivity is proposed for the Kondo lattice which has semi-metallic conduction bands with electron and hole Fermi surfaces. At high temperatures, the $f$ electron's localized spins/pseudospins are fluctuating between…
The quasi-particle spectra in the metallic rutile and insulating monoclinic phases of VO$_2$ are shown to be dominated by local Coulomb interactions. In the rutile phase the small orbital polarization among V 3d t_2g states leads to weak…
We study numerically the one-dimensional ferromagnetic Kondo lattice. This model is widely used to describe nickel and manganese perovskites. Due to the competition between double and super-exchange, we find a region where the formation of…
We consider the Kondo lattice model in two dimensions at half filling. In addition to the fermionic hopping integral $t$ and the superexchange coupling $J$ the role of a Coulomb repulsion $U$ in the conduction band is investigated. We find…
Lacunar spinels with a chemical formula of $AM_4X_8$ form a populous family of narrow-gap semiconductors, which offer a fertile ground to explore correlation and quantum phenomena, including transition between Mott and spin-orbit insulator…
The metal-insulator transition in VO2 was investigated using the three-band Hubbard model, in which the degeneracy of the 3d orbitals, the on-site Coulomb and exchange interactions, and the effects of lattice distortion were considered. A…
Heterostructuring provides different ways to manipulate the orbital degrees of freedom and to tailor orbital occupations in transition metal oxides. However, the reliable prediction of these modifications remains a challenge. Here, we…
We present an ab initio approach for the calculation of phonon self-energies and their fluctuation diagnostics, which allows us to identify the electronic processes behind phonon anomalies. Application to the transition-metal-dichalcogenide…
Looking for superconductors with higher transition temperature requires a guiding principle. In conventional superconductors, electrons pair up into Cooper pairs via the retarded attraction mediated by electron-phonon coupling.…
We have performed extensive ab initio calculations to investigate phonon dynamics and their possible role in superconductivity in BaFe2As2 and related systems. The calculations are compared to inelastic neutron scattering data that offer…
Intrinsic and extrinsic disorder from lattice imperfections, substrate and environment has a strong effect on the local electronic structure and hence the optical properties of atomically thin transition metal dichalcogenides that are…
The Kondo effect is a many-body phenomenon allowing insight into the electronic and atomistic structure of spin-polarized adsorbates on metal surfaces. Its chemical control is intriguing because it deepens such insight, but the underlying…
Temperature-dependent FAR-infrared reflectivity spectra of partially ordered magnetodielectric La2CoMnO6 is presented, from room temperature up to 675 K. A clear first-ordered structural phase transition (SPT) from a monoclinic structure…
Superconductors without inversion symmetry in their crystal structure are known to exhibit unconventional properties. Recently, based on the measured temperature dependence of the magnetic field penetration depth, superconductivity in…
The electronic structure of the CuO monolayer is investigated taking into account the intra- and interatomic Coulomb interactions on copper and oxygen atoms. Local Coulomb interactions and covalence effects are treated exactly when…
We study, using high-resolution angle-resolved photoemission spectroscopy, the evolution of the electronic structure in URu2Si2 at the Gamma, Z and X high-symmetry points from the high-temperature Kondo-screened regime to the…
Using density functional theory we investigate the lattice instability and electronic structure of recently discovered ferroelectric metal LiOsO$_3$. We show that the ferroelectric-like lattice instability is related to the Li-O distortion…
The tin-selenide and tin-sulfide classes of materials undergo multiple structural transitions under high pressure leading to periodic lattice distortions, superconductivity, and topologically non-trivial phases, yet a number of…