Related papers: Influence of vacancies on phonons and pressure pha…
We investigate the structural and transport properties of vacancy-ordered monoclinic superconducting $\mathrm{TiO}$ thin films grown by molecular beam epitaxy. The evolution of the crystal structure during growth is monitored by in-situ…
There have existed for a long time a paradigm that TiO phases at ambient conditions are stable only if structural vacancies are available. Using an evolutionary algorithm, we perform an ab initio search of possible zero-temperature…
We report pronounced modifications of electronic and vibrational properties induced in FeO by cation vacancies, obtained within density functional theory incorporating strong local Coulomb interactions at Fe atoms. The insulating gap of FeO…
The existence of intrinsic vacancies in cubic (monoclinic) TiO suggests opportunity for hydrogen absorption, which was addressed in recent experiments. In the present work, based on first principle calculations, the preferences are studied…
While ultra-thin layers of the LaNiO$_3$ film exhibit a remarkable metal-insulator transition as the film thickness becomes smaller than a few unit cell (u.c.), the formation of oxygen vacancies and their effects on the correlated…
Systematic investigation of atomic structure of N-ion implanted TiO2 (thin films and bulk ceramics) was performed by XPS measurements (core levels and valence bands) and first-principles density functional theory (DFT) calculations. In bulk…
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…
Topological phonon states in crystalline materials have attracted significant research interests due to their importance for fundamental physical phenomena, yet their implication on phonon thermal transport remains largely unexplored. Here,…
$\textit{Ab initio}$ calculations were employed to investigate the effect of oxygen concentration dependent Ti vacancies formation on the core electron binding energy shifts in cubic titanium oxynitride (Ti$_{1-\delta}$O$_x$N$_{1-x}$). It…
The formation energies of the oxygen vacancy and titanium interstitial in rutile TiO2 were calculated by the screened exchange (sX) hybrid density functional method, which gives a band gap of 3.1 eV, close to the experimental value. The O…
Titanium dioxide (TiO2) is a wide band gap semiconducting material which is promising for photocatalysis. Here we present first-principles calculations to study the pressure dependence of structural and electronic properties of two TiO2…
Vanadium dioxide with metal-to-insulator transition (MIT) that is triggered by heat, current or light is a promising material for modern active THz/mid-IR metasurfaces and all-optical big data processing systems. Multilayer VO2-based active…
We perform full-potential screened-hybrid density-functional theory (DFT) calculations to compare the thermodynamic stability of neutral and charged states of the surface oxygen vacancy at the rutile TiO$_2$(110) surface. Solid-state…
LiBO$_{2}$ is an electronic insulator and a promising surface coating for stabilizing high-voltage cathodes in lithium-ion batteries. Despite its potential, the functional mechanisms of this coating remain unclear, particularly the…
Room temperature ferromagnetism is observed in undoped TiO2 films deposited on Si substrates using pulsed laser deposition (PLD). The ferromagnetic properties of the samples depend on the oxygen partial pressure during the PLD synthesis.…
In this paper we study the effect of normal and shear strains and oxygen vacancies on the structure of 180^o ferroelectric domain walls in PbTiO_3. It is known that oxygen vacancies move to the domain walls and pin them. Hence, we assume a…
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$_2$,…
The structural, electronic, and magnetic properties of pristine, defective, and oxidized monolayer TiS3 are investigated using first-principles calculations in the framework of density functional theory. We found that a single layer of TiS3…
The origin of transition metal vacancies and their effects on the properties of ThCr2Si2-type compounds have been less studied and poorly understood. Here we carefully investigate the structure, physical properties, and electronic structure…
We have investigated the interaction of oxygen vacancies and 180-degree domain walls in tetragonal PbTiO3 using density-functional theory. Our calculations indicate that the vacancies do have a lower formation energy in the domain wall than…