Related papers: Three-site transition-metal clusters: going from l…
We present structure calculations of neutral and singly ionized Mg clusters of up to 30 atoms, as well as Na clusters of up to 10 atoms. The calculations have been performed using density functional theory (DFT) within the local…
The structural and magnetic properties of the hexagonal four-layer form of SrMnO$_3$ have been investigated by combining magnetization measurements, electron diffraction and high-resolution synchrotron X-ray and neutron powder diffraction.…
A proper theoretical description of electronic structure of the 3d orbitals in the metal centers of functional metalorganics is a challenging problem. In this letter, we apply density functional theory and an exact diagonalization method in…
A large body of knowledge about magnetism is attained from models of interacting spins, which usually reside on magnetic ions. Proposals beyond the ionic picture are uncommon and seldom verified by direct observations in conjunction with…
Using the hybrid exchange-correlation functional within the density-functional theory, we have systematically investigated the structural and electronic properties of MO (M = Be, Mg, Ca, Sr, Ba, Zn, Cd) in binary rocksalt (B1), zincblende…
Correlated electrons in transition metal oxides (TMOs) exhibit a variety of emergent phases. When TMOs are confined to a single-atomic-layer thickness, experiments so far have shown that they usually lose diverse properties and become…
We report the structural and magnetic properties of the 4}\textit{\textcolor{black}{d }}\textcolor{black}{(M = Rh) based and 5}\textit{\textcolor{black}{d }}\textcolor{black}{(M = Ir) based systems Ba$_{3}$M$_{x}$Ti$_{3-x}$O$_{9}$…
The elastic properties of the $B_1$-structured transition-metal nitrides and their carbide counterparts are studied using the {\it ab initio\} density functional perturbation theory. The linear response results of elastic constants are in…
Recently the structural transition in Na2Ti3Cl8 at 200 K with the formation of triangular Ti3 clusters was studied by ab-initio calculations in PRL 124, 167203 (2020). It was concluded on the basis of the DFT+U results that the usual band…
The magnetic structures which endow TbMnO$_3$ with its multiferroic properties have been reassessed on the basis of a comprehensive soft x-ray resonant scattering (XRS) study. The selectivity of XRS facilitated separation of the various…
Preliminary results on the properties of transition-metal (Ti, V, Cr, Mn, Fe, Co, Ni) $\delta$-doped ZnO are reported. Using \emph{ab-initio} electronic structure calculations the magnetic order is studied assuming both the cubic rock-salt…
Pyrochlore oxides with chemical formula of A2B2O7 exhibit a diverse range of electronic properties as a representative family of quantum materials. These properties mostly stem from strong electron correlations at the transition metal B…
We present evidence that the metal-insulator transition (MIT) in a tensile strained NdNiO3 (NNO) film is facilitated by a redistribution of electronic density and neither requires Ni charge disproportionation nor symmetry change [1, 2].…
The electronic states of isostructural single-component molecular conductors [M(tmdt)2] (M= Ni, Au, and Cu) are theoretically studied. By considering fragments of molecular orbitals as basis functions, we construct a multiorbital model…
The metal-insulator transition in correlated electron systems, where electron states transform from itinerant to localized, has been one of the central themes of condensed matter physics for more than half a century. The persistence of this…
The application of modern layer-by-layer growth techniques to transition-metal oxide materials raises the possibility of creating new classes of materials with rationally designed correlated electron properties. An important step toward…
Recent studies demonstrated that there may appear different novel states in correlated systems close to localized-itinerant crossover. Especially favourable conditions for that are met in low-dimensional and in frustrated systems. In this…
We argue on the basis of experimental numbers that the B=0 metal-insulator transition in two dimensions, observed in Si-MOSFETs and in other two-dimensional systems, is likely to be due to a few strongly interacting electrons, which also…
The electronic structure of Me[N(CN)$_2$]$_2$ (Me=Mn, Fe, Co, Ni, Cu) molecular magnets has been investigated using x-ray emission spectroscopy (XES) and x-ray photoelectron spectroscopy (XPS) as well as theoretical density-functional-based…
Metal oxides such as VO$_2$ undergo structural transitions to low-symmetry phases characterized by intricate crystalline order, accompanied by rich electronic behavior. We derive a minimal ionic Hamiltonian based on symmetry and local…