Related papers: First principles evaluation of phase stability in …
A first-principles based methodology for efficiently and accurately finding thermodynamically stable and metastable atomic structures is introduced and benchmarked. The approach is demonstrated for gas-phase metal-oxide clusters in…
The unique structure of Zintl phase makes it an ideal system to realize the concept of phonon-glass and electron-crystal in the thermoelectric community. In this work, by combining first-principles calculations and Boltzmann transport…
We investigated possible superfluid phases at finite temperature in a two-component Fermi gas with density imbalance. In the frame of a general four-fermion interaction theory, we solved in the BCS region the gap equations for the pairing…
We prove global existence of a solution to an initial and boundary value problem for a highly nonlinear PDE system. The problem arises from a thermomechanical dissipative model describing hydrogen storage by use of metal hydrides. In order…
We report a comprehensive study of the binary systems of the platinum group metals with the transition metals, using high-throughput first-principles calculations. These computations predict stability of new compounds in 38 binary systems…
At ambient pressure tin transforms from its ground-state semi-metal $\alpha$-Sn (diamond structure) phase to the compact metallic $\beta$-Sn phase at 13$^\circ$C (286K). There may be a further transition to the simple hexagonal $\gamma$-Sn…
We analyze paired phases of cold bosonic atoms with the hyper spin S=1 and with an attractive interaction. We derive mean-field self-consistent equations for the matrix order parameter describing such paired bosons on an optical lattice.…
Thermodynamic flunctuations in BaFe2As2 is addressed with a first-principles formulation of the Helmholtz energy by accounting for the mixture of various electronic states each distinguished by different spin orientation distributions. We…
This paper presents the first thermodynamic assessment of binary and pseudo-binary phase diagrams in the Ba--La--S and Ga--La--S systems by means of the CALPHAD method. Experimental phase diagram equilibrium data and thermodynamic…
tructural transformation, pressure dependent elasticity behaviors, phonon, and thermodynamic properties of the equiatomic TiZr alloy are investigated by using first-principles density-functional theory. Our calculated lattice parameters and…
Recently, $\mathrm{BaSn_2}$ is predicted to be a strong topological insulator by the first-principle calculations. It is well known that topological insulator has a close connection to thermoelectric material, such as $\mathrm{Bi_2Te_3}$…
Ternary transition metal nitrides (TMNs) promise to significantly expand the material design space by opening new functionality and enhancing existing properties. However, most systems have only been investigated computationally and limited…
Spin qubits associated with color centers are promising platforms for various quantum technologies. However, to be deployed in robust quantum devices, the variations of their intrinsic properties with the external conditions, and in…
We study a family of models for an $N_1 \times N_2$ matrix worth of Ising spins $S_{aB}$. In the large $N_i$ limit we show that the spins soften, so that the partition function is described by a bosonic matrix integral with a single…
A repulsive Hubbard model with both spin-asymmetric hopping (${t_\uparrow\neq t_\downarrow}$) and a staggered potential (of strength $\Delta$) is studied in one dimension. The model is a compound of the mass-imbalanced (${t_\uparrow\neq…
We revisit the one-dimensional ferromagnetic Ising spin-chain with a finite number of spins and periodic boundaries and derive analytically and verify numerically its various stationary and dynamical properties at different temperatures. In…
Recent experiments in hybrid-quantum systems facilitate the potential realization of one of the most fundamental interacting Hamiltonian-Reservoir system, namely, the single-site Bose-Hubbard model coupled to two reservoirs at different…
We derive traditional thermodynamic Bethe ansatz (TBA) equations for the sl(r+1) Uimin-Sutherland model from the T-system of the quantum transfer matrix. These TBA equations are identical to the ones from the string hypothesis. Next we…
Oxides have many potentially desirable characteristics for thermoelectric applications, including low cost and stability at high temperatures, but thus far there are few known high $zT$ $n$-type oxide thermoelectrics. In this work, we use…
For the time-fractional phase field models, the corresponding energy dissipation law has not been settled on both the continuous level and the discrete level. In this work, we shall address this open issue. More precisely, we prove for the…