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The combination of density functional theory and single-site dynamical mean-field theory, using both Hartree and full continuous-time quantum Monte Carlo impurity solvers, is used to study the metal-insulator phase diagram of perovskite…
Cu$_2$O has appealing properties as an electrode for photo-electrochemical water splitting, yet its practical performance is severely limited by inefficient charge extraction at the interface. Using hybrid DFT calculations, we investigate…
We studied the electronic properties of beta-platinum dioxide ({\beta}-PtO2), a catalytic material, based on density functional theory. Using the GGA+U method which reproduces the GW band structures and the experimental structural…
We study the electronic and magnetic structure of carbon and nitrogen impurities and interstitials in rutile TiO${_2}$. To this end we perform \textit{ab-initio} calculations of a 48-atom supercell employing the VASP code. In order to…
In this work we undertake the problem of a transition metal impurity in an oxide. We present an ab-initio study of the relaxations introduced in TiO2 when a Cd impurity replaces substitutionally a Ti atom. Using the Full-Potential…
Since recently, some interests appeared in TiO as a thin film coating material due to its promising physical properties. Moreover, because of the existence of intrinsic vacancies, TiO demonstrates memristive properties. To use these…
Iron molybdate (Fe$_2$(MoO$_4$)$_3$) is a widely used commercial catalyst for oxidative dehydrogenation. Recently, the possibility that bulk oxygen atoms participate in catalytic reactions has been proposed based on the experimentally…
Transition metal oxide heterostructures often, but by far not always, exhibit strong electronic correlations. State-of-the-art calculations account for these by dynamical mean field theory (DMFT). We discuss the physical situations in which…
Controlling the insulator-metal transition (IMT) in correlated oxide system through oxygen vacancy ordering opens up a new paradigm for exploring exotic structural transformation and physical functionality. Oxygen vacancy serves as a…
We investigate the nature of the 5$f$ electrons in the unconventional odd-parity superconductor UTe$_2$, focusing on the degree of covalency, localization versus itinerancy, and dominant electronic configuration. This is achieved using…
Titanium dioxide is one of the most widely investigated oxides. This is due to its broad range of applications, from catalysis to photocatalysis to photovoltaics. Despite this large interest, many of its bulk properties have been sparsely…
Combining macroscopic and diffraction methods we have studied the electric, magnetic and struc- tural properties of RE_(1-x)Ca_xTiO_3 (RE=Y, Er, Lu) focusing on the concentration range near the metal-insulator transition. The insulating…
The recent discovery of superconductivity in La3Ni2O7-{\delta} under high pressure with a transition temperature around 80 K has sparked extensive experimental and theoretical efforts. Several key questions regarding the pairing mechanism…
The 2DEG at the LaAlO3/SrTiO3 interface promises to add a new dimension to emerging electronic devices due to its high tunability. Defects in the form of Oxygen vacancies in titanate surfaces and interfaces, on the other hand, play a key…
The presence of oxygen vacancy, as well as ordering of vacancies plays an important role in determining the electronic, ionic and thermal transport properties of many transition metal oxide materials. Controlling the concentration of oxygen…
The metal-insulator transition (MIT) of the Magneli phase V_4O_7 is studied by means of electronic structure calculations using the augmented spherical wave method. The calculations are based on density functional theory and the local…
Understanding native point defects is fundamental in order to comprehend the properties of TiO$_2$ anatase in technological applications. Several first-principles studies have been performed in order to investigate the defect chemistry of…
Charge ordering in the low-temperature triclinic structure of titanium oxide (Ti4O7) is investigated using the local density approximation (LDA)+U method. Although the total 3d charge separation is rather small, an orbital order parameter…
The surface reconstruction of SrTiO$_3$(110) is studied with scanning tunneling microscopy and density functional theory (DFT) calculations. The reversible phase transition between (4$\times$1) and (5$\times$1) is controlled by adjusting…
This study leverages density function theory (DFT) accompanied with Boltzmann transport equation approaches to investigate the electronic mobility as a function of inorganic substitution and functionalization in a thermally stable UiO-66…