相关论文: Clarifying the Ti-V Phase Diagram Using First-Prin…
The study of alloys using computational methods has been a difficult task due to the usually unknown stoichiometry and local atomic ordering of the different structures experimentally. In order to combat this, first-principles methods have…
Dielectric permittivity was studied in ceramics of relaxor ferroelectric bismuth-sodium titanate Na$_{0.5}$Bi$_{0.5}$TiO$_{3}$. The measurements were performed on as sintered and heat treated in vacuum samples. The diffuse dielectric…
Tantalum pentoxide (Ta2O5) is a polymorphic wide-bandgap semiconductor with outstanding dielectric properties and widespread use in optical and electronic technologies. Its rich structural diversity, arising from multiple polymorphs…
In this article, we address the issue of vanadium dissolution pertinent in the layered Fe5V15O39(OH)9.9H2O using the solubility limit approach. This layered oxide is prepared via a low-cost solution phase synthesis route and crystallizes in…
We present an approach to calculate the atomic bulk solubility in binary alloys based on the statistical-thermodynamic theory of dilute lattice gas. The model considers all the appropriate ground states of the alloy and results in a simple…
By using a dual vortex method, we study phases such as superfluid, solids, supersolids and quantum phase transitions in a unified scheme in extended boson Hubbard models at and slightly away from half filling on bipartite optical lattices…
The mechanical behavior of a Mo-TiC30 vol.% ceramic-metal composite was investigated over a large temperature range (25^{\circ}C to 700^{\circ}C). High-energy X-ray tomography was used to reveal the percolation of the hard titanium carbide…
We evaluate the phase diagram of the ``BKS'' potential [Van Beest, Kramer and van Santen, Phys. Rev. Lett. 64, 1955 (1990)], a model of silica widely used in molecular dynamics (MD) simulations. We conduct MD simulations of the liquid, and…
Topological Insulators (TI) exhibit robust spin-locked dissipationless Fermion transport along the surface states. In the current study, we use \textit{first-principles} calculations to investigate a Topological Phase Transition (TPT) in a…
Predictions for the chemical potential and the excitation gap recently obtained by our diagrammatic theory for the BCS-BEC crossover in the superfluid phase are compared with novel Quantum Monte Carlo results at zero temperature now…
A number of experimental and theoretical findings in age hardening alloys suggest that specific solute elements preferentially segregate to and reduce the energy of the interphase boundary (IB). This segregation mechanism can stabilize the…
A phase diagram for a 2D metal with variable carrier density has been derived. It consists of a normal phase, where the order parameter is absent; a so-called ``abnormal normal'' phase where this parameter is also absent but the mean number…
While being of persistent interest for the integration of lattice-matched laser devices with silicon circuits, the electronic structure of dilute nitride III/V-semiconductors has presented a challenge to ab initio computational approaches.…
The prediction of atomistic fracture mechanisms in body-centred cubic (bcc) iron is essential for understanding its semi-brittle nature. Existing atomistic simulations of the crack-tip deformation mechanisms under mode-I loading based on…
Tuning the bandgap in ternary III-V semiconductors via modification of the composition or the strain in the material is a major approach for the design of optoelectronic materials. Experimental approaches screening a large range of possible…
The bilayer Hubbard model with electron-hole doping is an ideal platform to study excitonic orders due to suppressed recombination via spatial separation of electrons and holes. However, suffering from the sign problem, previous quantum…
Machine learning has been establishing its potential in multiple areas of condensed matter physics and materials science. Here we develop and use an unsupervised machine learning workflow within a framework of first-principles-based…
Optically addressable spin defects in wide-bandgap semiconductors are promising building blocks for quantum sensing and quantum networks. Establishing their atomic structure is essential for understanding functionality and enabling…
We have performed density functional calculations of the formation energies of substitutional transition metal (TM) defects, C vacancies, and C interstitial defects in TiC. In addition we have evaluated the migration energy barriers for C…
Transition metal (TM) defects in silicon carbide (SiC) are a promising platform in quantum technology, especially because some TM defects emit in the telecom band. We develop a theory for the interaction of an active electron in the…