相关论文: Defect complexes in Ti-doped sapphire: A first pri…

First-principles thermodynamic models based on the cluster expansion formalism, monte-carlo simulations and quantum-mechanical total energy calculations are employed to compute short-range-order parameters and diffuse-antiphase-boundary…

We investigate the local atomic and electronic structure, thermodynamic stability, and defect chemistry of $A_{6}B_{2}$O$_{17}$ ($A$ = Zr/Hf, $B$ = Nb/Ta) oxides using first-principles density functional theory (DFT) calculations. We…

We synthesize a new titanium-oxide compound AlTi2O5 with pseudobrookite-type structure. The formal valence of Ti is 3.5+ that is the same as the Magneli compound Ti4O7 and the spinel compound LiTi2O4. AlTi2O5 exhibits insulating behavior in…

Functional properties of ferroelectrics and their change with time depend crucially on the defect structure. In particular, point defects and bias fields induced by defect dipoles modify the field hysteresis and play an important role in…

Defects in semiconductors can exhibit multiple charge states, which can be used for charge storage applications. Here we consider such charge storage in a series of oxygen deficient phases of TiO$_2$, known as Magn\'eli phases. These…

In a density-imbalanced bilayer Wigner crystal, where the ratio of electron densities in separate layers deviates slightly from unity, defects spontaneously form in one or both layers in the ground state of the system. Due to quantum…

Understanding the unique properties of ultra-wide band gap semiconductors requires detailed information about the exact nature of point defects and their role in determining the properties. Here, we report the first direct microscopic…

We analyze Ge-related defects in Ge-doped SiO_2 using first-principles density functional techniques. Ge is incorporated at the level of ~ 1 mol % and above. The growth conditions of Ge:SiO_2 naturally set up oxygen deficiency, with vacancy…

By means of first-principles density-functional theory (DFT) calculations, we perform a comparative analysis of the electronic and magnetic properties of transition metal-doped TiO$_2$. The electronic band gaps of Ti$_x$M$_{1-x}$O$_2$,…

Thin films of amorphous (a)-TiO2 are ubiquitous as photocatalysts, protective coatings, photoanodes and in memory application, where they are exposed to excess electrons and holes. We investigate trapping of excess electrons and holes in…

Three novel precipitation strengthened bcc alloys which exhibit a smooth microstructural gradient with composition have been fabricated in bulk form by induction casting. All three alloys are comprised of a mixture of disordered A2-(Fe, Cr)…

Phase equilibria in the Al-Ti-Nb-Zr-Ta refractory complex concentrated alloy system were investigated using a high throughput experimental approach. A pseudo-ternary section of the quinary compositional space was prepared by a honeycomb…

The local environment and the charge state of a nickel impurity in cubic Ba$_{0.8}$Sr$_{0.2}$TiO$_3$ are studied by XAFS spectroscopy. According to the XANES data, the mean Ni charge state is $\sim$2.5+. An analysis of the EXAFS spectra and…

A computational study of the doping of alkali halide crystals (AX: A = Na, K; X = Cl, Br) by ns2 cations (Ga+, In+ and Tl+) is presented. Active clusters of increasing size (from 33 to 177 ions) are considered in order to deal with the…

We present an ab initio study of pure and doped TiO2 in the rutile and anatase phases. The main purpose of this work is to determine the role played by different defects and different crystal structures in the appearance of magnetic order.…

A detailed defect energy level map was investigated for heterostructures of 26 unit cells of LaAlO3 on SrTiO3 prepared at a low oxygen partial pressure of 10-6 mbar. The origin is attributed to the presence of dominating oxygen defects in…

Intermetallics often exhibit complex crystal structures, which give rise to intricate defect structures that critically influence their mechanical and functional properties. Despite studies on individual defect types, a comprehensive…

Distinct shortcomings of individual halide perovskites for solar applications, such as restricted range of band gaps, propensity of ABX3 to decompose into AX+BX2, or oxidation of 2ABX3 into A2BX6 have led to the need to consider alloys of…

We resolve issues that have plagued reliable prediction of relative phase stability for solid-solutions and compounds. Due to its commercially important phase diagram, we showcase Al-Li system because historically density-functional theory…

Polar crystals composed of charged ionic planes cannot exist in nature without acquiring surface changes to balance an ever-growing dipole. The necessary changes can manifest structurally or electronically. An electronic asymetry has long…