相关论文: Phase Stability of TiO$_2$ Polymorphs from Diffusi…
The recent identification of strongly bound excitons in room temperature anatase TiO$_2$ single crystals and nanoparticles underscores the importance of bulk many-body effects in samples used for applications. Here, for the first time, we…
The phase diagram of numerous materials of technological importance features high-symmetry high-temperature phases that exhibit phonon instabilities. Leading examples include shape-memory alloys, as well as ferroelectric, refractory, and…
Recent experiments on ice formed by water under nanoconfinement provide evidence for a two-dimensional (2D) `square ice' phase. However, the interpretation of the experiments has been questioned and the stability of square ice has become a…
Monte Carlo methods are used to study the phase transition in ammonium chloride from the orientationally ordered $\delta$ phase to the orientationally disordered $\gamma$ phase. An effective pair potential is used to model the interaction…
The lattice dynamics of TiO$_2$ in the rutile crystal structure was studied by a combination of thermal diffuse scattering, inelastic x-ray scattering and density functional perturbation theory. We experimentally confirm the existence of an…
Magneli phases of titanium dioxide (such as Ti4O7, Ti5O9, etc.) provide electronic properties, namely a stable metallic behavior at room temperature. In this manuscript, we demonstrate that nanoscopic Magneli phases, formed intrinsically in…
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…
We present an \textit{ab initio} auxiliary field quantum Monte Carlo method for studying the electronic structure of molecules, solids, and model Hamiltonians at finite temperature. The algorithm marries the \textit{ab initio} phaseless…
The elastic properties and lattice dynamics of Ti$_2$AlC, Ti$_2$AlN, Ti$_2$GaC, Ti$_2$GaN, Ti$_2$PbC, Ti$_2$CdC and Ti$_2$SnC have been investigated using the density functional theory within the generalized gradient approximations as…
Oxygen vacancies are ubiquitous in TiO$_2$ and play key roles in catalysis and magnetism applications.Despite being extensively investigated, the electronic structure of oxygen vacancies in TiO$_2$ remains controversial both experimentally…
One dimensional lepidocrocite titanium dioxide filaments are investigated with respect to their thermal and aqueous stability. Structural and phase evolution are examined using in situ heating in vacuum within transmission electron…
We investigate the thermodynamic properties of a trappoed Bose gas of Rb atoms interacting through a repulsive potential by Quantum Monte Carlo method based upon the generalization of Feynman-Kac method[1] applicable to many body systems at…
We investigate the influence of quantum effects on the dielectric and piezoelectric properties of barium titanate in its (low-temperature) rhombohedral phase, and show the strongly anharmonic character of this system even at low…
Titanium dioxide materials have been studied intensively and extensively due to photocatalytic applications. A long-standing open question is the energy band alignment of rutile and anatase TiO2 phases, which can affect the photocatalytic…
For several decades, experimental and computational studies have been used to investigate the potential functional role of knots in protein structures. A property that has attracted considerable attention is thermal stability, i.e., the…
Nanoporous anatase TiO2 rods and rutile TiO2 chrysanthemums were successfully synthesized via a simple ethylene glycol-mediated synthesis route. Their morphologies, phase compositions and components were characterized by SEM, TEM, Raman and…
The structural, dielectric and ferroelectric properties of lead-free (Na0.5-xKxBi0.5-xLax)TiO3 powders synthesized by sol-gel self-combustion method were investigated. Rietveld refinement of Synchrotron x-ray diffraction data confirms pure…
The design of next generation \beta-type titanium implants requires detailed knowledge of the relevant stable and metastable phases at temperatures where metallurgical heat treatments can be performed. Recently, a standard specification for…
Structural and electronic properties comparison between anatase, rutile and monoclinic TiO2(B) titania polymorphs in bulk and related nanostructures simulated by two-dimensional slabs has been performed by means of density functional theory…
Titanium-based oxides are abundant, chemically stable, non-toxic, and highly versatile materials, with applications ranging from photovoltaics to catalysis. For rutile and anatase phases of Titanium dioxide (TiO2), the bandgap ranges from…