Related papers: Engineering the electronic structure of TiO$_2$ by…

Substitutional doping with transition metals is carried out in the Lepidocrocite phase - the stable monolayer geometry of TiO$_2$, using density functional theory (DFT) methods. The doping is carried out at the differently coordinated O…

Oxygen vacancies are a common source of excess electrons in complex oxides. In Mott insulators these additional electrons can induce a metal-insulator transition (MIT), fundamentally altering the electronic properties of the system. Here we…

We address the long-standing question of the nature of oxygen vacancies in strontium titanate, using a combination of density functional theory and dynamical mean-field theory (DFT+DMFT) to investigate in particular the effect of…

Transition metal oxides such as vanadium dioxide (VO$_2$), niobium dioxide (NbO$_2$), and titanium sesquioxide (Ti$_2$O$_3$) are known to undergo a temperature-dependent metal-insulator transition (MIT) in conjunction with a structural…

We investigate properties of doping-induced metal-insulator transition in GaN:Si by means of electron spin resonance and Hall effect. While increasing the doping concentration, Si-related bands are formed below the bottom of the GaN…

Improving electronic structure calculations for practical and technologically-important materials has been a never-ending pursue. This is especially true for transition and post-transition metal oxides for which the current first-principles…

Density functional theory (DFT) has been widely applied to a variety of realistic materials but often struggles to explain the properties of correlated systems. The DFT + U method, which introduces a Hubbard U correction to the DFT, has…

Rare earth doping is an effective way to convert chemically stable oxides into multifunctional materials with coupled electronic, optical, and magnetic properties. We present first principles calculations of pristine and Tm3+ doped Ca2SnO4…

Distortions of the oxygen octahedra influence the fundamental electronic structure of perovskite oxides, such as their bandwidth and exchange interactions. Utilizing a fully ab-initio methodology based on density functional theory plus…

The atomic and electronic structure of a set of proposed thin (1.6 nm in diameter) silicon/silica quantum nanodots and nanowires with narrow interface, as well as parent metastable silicon structures (1.2 nm in diameter), was studied in…

Point defects in Ga- and Al-doped ZnO thin films are studied by means of first principles electronic structure calculations. Candidate defects are identified to explain recently observed differences in electrical and spectroscopical…

We shed light on the interplay between structure and many-body effects relevant for itinerant ferromagnetism in LaAlO$_3$/SrTiO$_3$ heterostructures. The realistic correlated electronic structure is studied by means of the (spin-polarized)…

Late transition-metal oxides with small charge-transfer energy $\Delta$ raise issues for state-of-the-art correlated electronic structure schemes such as the combination of density functional theory (DFT) with dynamical mean-field theory…

We address the concomitant metal-insulator transition (MIT) and antiferromagnetic ordering in the novel pyrochlore iridate Eu2Ir2O7 by combining x-ray absorption spectroscopy, x-ray and neutron diffractions and density functional theory…

Using first principles density functional theory calculations, we show a semimetal to semiconducting electronic phase transition for bulk TiS 2 by applying uniform biaxial tensile strain. This electronic phase transition is triggered by…

We carry out a first-principles atomistic study of the electronic mechanisms of ligand binding and discrimination in the myoglobin protein. Electronic correlation effects are taken into account using one of the most advanced methods…

We have investigated electronic structures of a room temperature diluted magnetic semiconductor : Co-doped anatase $\rm TiO_{2}$. We have obtained the half-metallic ground state in the local-spin-density approximation(LSDA) but the…

The dominant majority of the hundreds of available spin-crossover compounds, including the technologically most promising ones, are based on the Earth-abundant metal iron, making these switches particularly appealing in terms of sustainable…

Using first-principal density functional theory (DFT) we explained the importance of pseudopotential for decribing the electronic and vibrational properties of rutile TiO2 (R-TiO2). Calculations were performed using the generalized gradient…

Synthesis of ammonia through photo- and electrocatalysis is a rapidly growing field. Titania-based catalysts are widely reported for photocatalytic ammonia synthesis and have also been suggested as electrocatalysts. The addition of…