Related papers: Three-site transition-metal clusters: going from l…
We investigated the rare-earth transition metal oxide series, Ln2CuTiO6 (Ln=Y, Dy, Ho, Er and Yb), crystallizing in the hexagonal structure with non-centrosymmetric P63cm space group for possible occurrences of multiferroic properties. Our…
Electron transport through amorphous monatomic metallic structures generated earlier by molecular dynamics simulations is studied numerically. The interference of electronic trajectories backscattered by the structural disorder probes the…
In order to study the magnetic and crystal structures in the Nd{1-x}Sr{x}MnO{3} system, we have peformed neutron diffraction measurements on melt-grown polycrystalline samples with 0.49 < x < 0.75. As a function of hole concentration x, the…
The rational tailoring of transition metal complexes is necessary to address outstanding challenges in energy utilization and storage. Heterobimetallic transition metal complexes that exhibit metal-metal bonding in stacked "double decker"…
Recent investigations suggest that both spin-orbit coupling and electron correlation play very crucial roles in the $5d$ transition metal oxides. By using the generalized Gutzwiller variational method and dynamical mean-field theory with…
The metal-to-insulator transition and the presence of the disorder induced localization of electronic orbitals of fluid mercury (f-Hg) were investigated. The electronic structure of f-Hg was simulated by means of ab initio molecular…
We present a coordinated study of the paramagnetic-to-antiferromagnetic, rhombohedral-to-monoclinic, and metal-to-insulator transitions in thin-film specimens of the classic Mott insulator V$_2$O$_3$ using low-energy muon spin relaxation,…
The transition metal-oxygen bond appears very prominently throughout chemistry and solid-state physics. Many materials, from biomolecules to ferroelectrics to the components of supernova remnants contain this bond in some form. Many of…
Transition-metal dichalcogenide heterostructures exhibit moir\'e patterns that spatially modulate the electronic structure across the material's plane. For certain material pairs, this modulation acts as a potential landscape with deep,…
We report on a 59Co NMR investigation of the trigonal cobaltate Ca3Co2O6 carried out on a single crystal, providing precise determinations of the electric field gradient and chemical shift tensors, and of the internal magnetic fields at the…
Spin gapped metals have recently emerged as promising candidates for spintronic and nanoelectronic applications, enabling functionalities such as sub-60mV/dec switching, negative differential resistance, and non-local spin-valve effects in…
A comparative analysis of the properties of FeSe${}_{1-x}$Te${}_{x}$ crystals in the range of x values of about 0.4 and pure FeSe crystals is presented. We found that the anomaly in R (T) at the structural transition for the former differs…
The metal-to-insulator transition (MIT) in rutile VO$_2$ has proven uniquely difficult to characterize because of the complex interplay between electron correlations and atomic structure. Here we report the discovery of the sudden collapse…
We investigated the optical properties of (Ca,Sr)RuO_3 films on the borderline of a metal-insulator (M-I) transition. Our results show all of the predicted characteristics for a metallic Mott-Hubbard system, including (i) a mass enhancement…
We study the classical 120-degree and related orbital models. These are the classical limits of quantum models which describe the interactions among orbitals of transition-metal compounds. We demonstrate that at low temperatures these…
We study the origin of the temperature-induced Mott transition in Ca2RuO4. As a method we use the local-density approximation+dynamical mean-field theory. We show the following. (i) The Mott transition is driven by the change in structure…
Radiative emission during cold collisions between trapped laser-cooled Rb atoms and alkaline-earth ions (Ca$^+$, Sr$^+$, Ba$^+$) and Yb$^+$, and between Li and Yb$^+$, are studied theoretically, using accurate effective-core-potential based…
An ab initio study of magnetic exchange interactions in antiferromagnetic and strongly correlated 3d transition metal monoxides is presented. Their electronic structure is calculated using the local self-interaction correction approach,…
We describe an ab initio theory of finite temperature magnetism in strongly-correlated electron systems. The formalism is based on spin density functional theory, with a self-interaction corrected local spin density approximation…
We investigated metal-insulator transitions for double layer two-dimensional electron hole systems in transition metal dicalcogenides (TMDC) stacked on opposite sides of thin layers of boron nitride (BN). The interparticle interaction is…