Related papers: Phase Stability of TiO$_2$ Polymorphs from Diffusi…
In the present work, a simple strategy is used to thermally oxidize TiN nanopowder (ca. 20 nm) to an anatase phase of a TiO2:Ti3+:N compound. In contrast to the rutile phase of such a compound this photocatalyst provides photocatalytic…
A first-principles study of the vibrational modes of PbTiO_3 in the ferroelectric tetragonal phase has been performed at all the main symmetry points of the Brillouin zone (BZ). The calculations use the local-density approximation and…
Finite-temperature phase transitions in quasi-one-dimensional quarter-filled systems are investigated by the extended Hubbard model with electron-lattice coupling. Using a quantum Monte Carlo method combined with the inter-chain mean-field…
We report on a systematic study of the growth of epitaxial TiO2 films deposited by pulsed laser deposition on Ti-terminated (001) SrTiO3 single crystals. By using in-situ reflection high energy electron diffraction, low energy electron…
We report a lattice dynamics study of relative stability of various phases of natural silicates MSiO4 (M=Zr, Hf, Th, U) as a function of pressure (P) and temperature (T), which is important in the context of their use in nuclear waste…
Strontium titanate is an incipient ferroelectric in which superconductivity emerges at exceptionally low doping levels. Remarkably, stabilizing the polar phase through strain or chemical substitution has been shown to significantly enhance…
We examine the effects of strain and cation substitution on the superconducting phase of polar semiconductors near a ferroelectric quantum phase transition with a model that combines a strong coupling theory of superconductors with a…
A phenomenological theory has been proposed for the diffusionless structural phase transitions in crystalline solids here. It has been found that for BaTiO3 single crystal, both the phase transitions and the crystal structures can be…
Titanium oxides have many fascinating optical and electrical properties, such as the superconductivity at 2.0 K in cubic titanium monoxide TiO polycrystalline bulk. However, the lack of TiO single crystals or epitaxial films has prevented…
The electronic properties of pentavalent-ion (Nb$^{5+}$, Ta$^{5+}$, and I$^{5+}$) doped anatase and rutile TiO$_2$ are studied using spin-polarized GGA+\emph{U} calculations. Our calculated results indicate that these two phases of TiO$_2$…
The best upper limit for the electron electric dipole moment was recently set by the ACME collaboration. This experiment measures an electron spin-precession in a cold beam of ThO molecules in their metastable $H~(^3\Delta_1)$ state.…
The lattice gas model for adsorption of alkaline elements on W(112) surface is studied by Monte Carlo simulations. The model includes dipole--dipole interaction as well as long-range indirect interaction. The numerical results show that…
Structures of calcium peroxide (CaO2) are investigated in the pressure range 0-200 GPa using the ab initio random structure searching (AIRSS) method and density functional theory (DFT) calculations. At 0 GPa, there are several CaO2…
The stability of ($R$, Zr)(Fe, Co, Ti)$_{12}$ with a ThMn$_{12}$ structure is investigated using first-principles calculations. We consider energetic competition with multiple phases that have the Th$_2$Zn$_{17}$ structure and the unary…
We study the low-pressure (0 to 10 GPa) phase diagram of crystalline benzene using quantum Monte Carlo (QMC) and density functional theory (DFT) methods. We consider the $Pbca$, $P4_32_12$, and $P2_1/c$ structures as the best candidates for…
The thermodynamics of solid (hcp) He-4 is studied theoretically by means of unbiased Monte Carlo simulations at finite temperature, in a wide range of density. This study complements and extends previous theoretical work, mainly by…
Component failure due to cold dwell fatigue of titanium and its alloys is a long-standing problem which has significant safety and economic implications to the aviation industry. This can be addressed by understanding the governing…
Using unbiased Monte Carlo simulations and variational analysis, we present the ground state and finite temperature phase diagrams of an exactly solvable spin-orbital model with Kitaev-type interactions on a square lattice. We show that an…
Photothermal (photonic) sintering crystallizes as-deposited amorphous LiCoO2 (LCO) cathodes for solid-state thin-film batteries using millisecond, surface-localized heating. However, process design often relies on 1D models with…
The perovskite oxide EuTiO3 (ETO) has attracted increased scientific interest due to its potential multiferroic properties and magnetic activity above and below its structural phase transition at TS=282K. Various experiments have indirectly…