Related papers: Unusual valence, negative charge-transfer gaps and…
Using first-principles density functional theory calculations, we investigate the geometries, electronic structures, and thermodynamic stabilities of substitutionally doped phosphorene sheets with group III, IV, V, and VI elements. We find…
Electronic structure of the transition metal (TM) dopants in ZnO is calculated by first principles approach. Analysis of the results is focused on the properties determined by the intrashell Coulomb coupling. The role of both direct and…
Photo-doping of Mott insulators or correlated metals can create an unusual metallic state which simultaneously hosts hole-like and electron-like particles. We study the dynamics of this state up to long times, as it passes its kinetic…
In correlated compounds containing cations in high formal oxidation states (assigned by assuming that anions attain full valence shells), the energy of ligand to cation charge transfer can become small or even negative. This yields…
The transition metal-oxygen bond appears 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 these…
Composition, atomic structure, and electronic properties of TM$_x$Mg$_y$O$_z$ clusters (TM = Cr, Ni, Fe, Co, $x+y \leq 3$) at realistic temperature $T$ and partial oxygen pressure $p_{\textrm{O}_2}$ conditions are explored using the {\em ab…
Correlated electron systems on a honeycomb lattice have emerged as a fertile playground to explore exotic electronic phenomena. Theoretical and experimental work has appeared to realize novel behavior, including quantum Hall effects and…
We use the self-interaction corrected local spin-density approximation to investigate the ground state valency configuration of transition metal (TM = Mn, Co) impurities in n- and p-type ZnO. We find that in pure Zn1-xTMxO, the localized…
We study theoretically the current debatable issue about the effect of transition-metal (TM) substitution in iron-based superconductors through treating all of the TM ions as randomly distributed impurities. The extra electrons from TM…
A normal metal exhibits a valence plasmon, which is a sound wave in its conduction electron density. The mysterious strange metal is characterized by non-Boltzmann transport and violates most fundamental Fermi liquid scaling laws. A…
The electronic structure and the physical properties of quantum materials can be significantly altered by charge carrier doping and magnetic state transition. Here we report a discovery of a giant and reversible electronic structure…
We present a valence transition model for electron- and hole-doped cuprates, within which there occurs a discrete jump in ionicity Cu$^{2+} \to$ Cu$^{1+}$ upon doping, at or near optimal doping in the electron-doped compounds and at the…
The possibility of investigating the dynamics of solids on timescales faster than the thermalization of the internal degrees of freedom has disclosed novel non-equilibrium phenomena that have no counterpart at equilibrium. Transition metal…
The strong electron-electron interaction in transition metal dichalcogenides (TMDs) gives rise to phenomena such as strong exciton and trion binding and excitonic condensation, as well as large negative exchange and correlation…
Cation disorder is an important design criterion for technologically relevant transition-metal (TM) oxides, such as radiation-tolerant ceramics and Li-ion battery electrodes. In this letter, we use a combination of first-principles…
A highly intriguing aspect in iron-pnictide superconductors is the composition-dependent electronic structure, in particular the question if and how charge carriers are introduced to the system upon substitution of Ba by alkali metals or of…
The quantum anomalous Hall effect (QAHE) has recently been reported to emerge in magnetically-doped topological insulators. Although its general phenomenology is well established, the microscopic origin is far from being properly understood…
The revealing properties of transition metal (T)-doped graphene systems are investigated with the use of the first-principles method. The detailed calculations cover the bond length, position and height of adatoms, binding energy,…
Properties of transition metal (TM) doped single wall (8,0) SiC nanotube is investigated using first principles density functional theory as implemented within quantum espresso code. The properties studied are electronic, optical, and…
A wide variety of experimental results and theoretical investigations in recent years have convincingly demonstrated that several transition metal oxides and other materials, have dominant states that are not spatially homogeneous. This…