Related papers: The Tin Pest Problem as a Test of Density Function…
We propose a new method for accurately calculating electrical transport properties of a lightly-doped thermoelectric material from density functional theory (DFT) calculations, based on experimental data and density functional theory…
The Kubo-Greenwood (KG) formula is often used in conjunction with Kohn-Sham (KS) density functional theory (DFT) to compute the optical conductivity, particularly for warm dense mater. For applying the KG formula, all KS eigenstates and…
We study the response of a thermal state of the Hubbard-like system to either global or local non-Hermitian perturbation, which coalesces the degenerate ground state within the $U(1)$ symmetry breaking phase. We show that the dynamical…
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…
We present systematic temperature-quench Monte Carlo simulations on discrete-strain pseudospin model Hamiltonians to study microstructural evolutions in 2D ferroelastic transitions with two-component vector order parameters ($N_{OP}=2$).…
A central challenge in high throughput density functional theory (HT-DFT) calculations is selecting a combination of input parameters and post-processing techniques that can be used across all materials classes, while also managing…
We thoroughly analyze the divergences of the irreducible vertex functions occurring in the charge channel of the half-filled Hubbard model in close proximity to the Mott metal-insulator transition (MIT). In particular, by systematically…
We investigate the locality of electronic interactions in aluminum as a function of smearing/electronic temperature in the context of $\mathcal{O}(N)$ Density Functional Theory calculations. Specifically, we determine the convergence in…
We propose an efficient scheme, which combines density functional theory (DFT) with deep potentials (DP), to systematically study the convergence issues of the computed electronic thermal conductivity of warm dense Al (2.7 g/cm$^3$,…
We study the low-temperature critical behavior of the one-dimensional Hubbard model near half filling caused by enhanced antiferromagnetic fluctuations. We use a mean-field-type approximation with a two-particle self-consistency…
We develop a microscopic theory to analyze the phase behaviour and compute correlation functions of dense assemblies of soft repulsive particles both at finite temperature, as in colloidal materials, and at vanishing temperature, a…
This work deals with numerical simulation of water freezing and thawing in a complex three-dimensional geometry of a porous medium. The porous structure is represented by a virtual container filled with glass beads. Phase transition…
The pressure-temperature phase diagram of a one-component system, with particles interacting through a spherically symmetric pair potential in two dimensions is studied. The interaction consists of a hard core plus an additional repulsion…
We introduce a simple but efficient electronic fitness function (EFF) that describes the electronic aspect of the thermoelectric performance. This EFF finds materials that overcome the inverse relationship between $\sigma$ and $S$ based on…
We study the quantum phase transition from an insulator to a metal realized at t'=t'_c > 0.5t in the ground state of the half-filled Hubbard chain with both nearest-neighbor (t) and next-nearest-neighbor (t') hopping. The study is carried…
Due to their exceptional plasmonic properties, noble metals such as gold and silver have been the materials of choice for the demonstration of various plasmonic and nanophotonic phenomena. However, noble metals' softness, lack of…
There has been a recent controversy about the high pressure polymorphism of Hafnium (Hf). Unlike, the earlier known {\alpha} $\rightarrow$ {\omega} structural transition at 38 $\pm$ 8 GPa, Hrubiak et al (2012) did not observe it till 51…
SrAl2Si2 crystallizes into either a semimetallic, CaAl2Si2-type, \alpha phase or a superconducting, BaZn2P2-type, \beta phase. We explore possible \alpha --Pc;Tc--> \beta transformations by employing pressure- and temperature-dependent…
We present numerical evidence using Monte Carlo simulations of finite-temperature phase transition in two dimensional Coulomb Glass lattice model with random site energies at half-filling. For the disorder strengths ($W$) studied in this…
Based on the relativistic transport model ART with the hadronic equation of state extended to have a phase transition via the use of the MIT bag model, properties of phase transition of dense nuclear matter formed in relativistic heavy-ion…