Related papers: The Tin Pest Problem as a Test of Density Function…
As titanium is a highly utilized metal for structural light-weighting, its phases, transformation pathways (transition states), and structures have scientific and industrial importance. Impurities, pressure, and temperature control the…
Solid atomic hydrogen is one of the simplest systems to undergo a metal-insulator transition. Near the transition, the electronic degrees of freedom become strongly correlated and their description provides a difficult challenge for…
SnTe, an archetypical topological crystalline insulator, often shows a transition from a highly symmetric cubic phase to a rhombohedral structure at low temperatures. In order to achieve the highly symmetric cubic phase at low temperatures…
The physics of the strongly interacting Hubbard chain (with $t/U \ll 1$) at finite temperatures undergoes a crossover to a spin incoherent regime when the temperature is very small relative to the Fermi energy, but larger than the…
We present a model for the metal-insulator transition in 2D, observed in the recent years. Our starting point consists of two ingredients only, which are ubiquitous in the experiments: Coulomb interactions and weak disorder spin-orbit…
Normally, understanding the temperature dependent transport properties of strongly correlated electron systems remains challenging task due to complex electronic structure and its variations (around E$_{F}$) with temperature. Here, we…
We compute the thermodynamic phase diagram of seventeen elemental metals with hexagonal close-packed (hcp), face-centered cubic (fcc), and body-centered cubic (bcc) crystal structures using finite-temperature density functional theory.…
Solid-state quantum emitters that couple coherent optical transitions to long-lived spin qubits are essential for quantum networks. Here we report on the spin and optical properties of individual tin-vacancy (SnV) centers in diamond…
We study the simplified Hubbard (SH) model in the presence of a transverse field in the infinite dimension limit. The relevant one-particle Green's functions of the model are obtained by means a perturbative treatment of the hopping and of…
High-throughput density functional theory (DFT) calculations allow for a systematic search for conventional superconductors. With the recent interest in two-dimensional (2D) superconductors, we used a high-throughput workflow to screen over…
Density functional theory (DFT) underpins modern atomistic simulations of transition-metal surfaces. It can predict key properties linked to catalytic performance, such as adsorption energies and barrier heights, enabling new paradigms in…
The state of a sample during crystal growth from high temperature solutions is not accessible in conventional furnace systems. An optimization of the growth parameters often requires arduous trial and error procedures in particular in case…
We report various phase transitions in half-Heusler TbPtBi compound using Density Functional Theory (DFT). Specifically, inclusion of spin-orbit coupling (SOC) leads to band inversion resulting in transition from the metallic to the…
This paper investigates some of the successes and failures of density functional theory in the study of high-pressure solid hydrogen at low temperature. We calculate the phase diagram, metallization pressure, phonon spectrum, and proton…
Internal energies, enthalpies, phonon dispersion curves, and superconductivity of atomic metallic hydrogen are calculated. The (standard) use pseudopotentials in density-functional theory are compared with full (Coulomb)-potential…
SnxSey crystalline compounds consisting of Sn and Se atoms of varying composition are systematically investigated at pressures from 0 to 100 GPa using the first-principles evolutionary crystal structure search method based on density…
Tin sulfides SnxSy are important class of materials that are actively investigated as novel photovoltaic and water splitting materials. First-principles evolutionary crystal structure search is performed with the goal of constructing the…
We propose that the observed low density ``insulating'' phase of a 2D semiconductor system, with the carrier density being just below ($n < n_c$) the so-called critical density where the derivative of resistivity changes sign at low…
In a recent experiment, Lai et al. [Phys. Rev. B 75, 033314 (2007)] studied the apparent metal-insulator transition (MIT) of a Si quantum well structure tuning the charge carrier concentration $n$. They observed linear temperature…
The semimetal to antiferromagnet quantum phase transition of the Hubbard model on the honeycomb lattice has come to the forefront in the context of the proposal that a semimetal to spin liquid transition can occur before the transition to…