Related papers: Deformation, lattice instability, and metallizatio…
Fluids with competing short range attraction and long range repulsive interactions between the particles can exhibit a variety of microphase separated structures. We develop a lattice-gas (generalised Ising) model and analyse the phase…
The goal of this paper is to highlight several issues which are most crucial for the understanding of the ``metal-insulator transition'' in two dimensions. We discuss some common problems in interpreting experimental results on high…
We study pressure-induced structural evolution of vanadium diselenide (VSe2), a 1T polymorphic member of the transition metal di-chalcogenide (TMD) family using synchrotron-based powder X-ray diffraction (PXRD) and first-principles density…
We investigate the charge and lattice states in a quasi-one-dimensional organic ferroelectric material, TTF-QCl$_{4}$, under pressures of up to 35 kbar by nuclear quadrupole resonance experiments. The results reveal a global…
In the present work, we investigated the electronic and elastic properties in equilibrium and under strain of the type-II Dirac semimetal NiTe$_2$ using density functional theory (DFT). Our results demonstrate the tunability of Dirac nodes'…
By the density functional theory for crystallization, it is shown that for vortex lines in an underlying layered structure a smectic phase with period m=2 can be stabilized by strong layer pinning. The freezing of vortex liquid is then…
Silicon undergoes a phase transition from the semiconducting diamond phase to the metallic beta-Sn phase under pressure. We use quantum Monte Carlo calculations to predict the transformation pressure and compare the results to density…
We study the magnetic phases of two coupled two-dimensional electron gases in order to determine under what circumstances these phases may occur in real semiconductor quantum wells and what the experimental properties of the broken-symmetry…
Powder X-ray diffraction experiments under pressure up to $\sim$10 GPa were performed on tetragonal CeFeSi-type $R$MnSi ($R$ = La, Ce, Pr, Nd). A structural phase transition was observed in CeMnSi at a critical pressure of $P_{\rm s}$…
We present a self-interaction-corrected (SIC) density-functional-theory (DFT) approach for the description of systems with an unpaired electron or hole such as spin 1/2 defect-centers in solids or radicals. Our functional is…
High-pressure torsion (HPT), a technique of severe plastic deformation (SPD), is shown as a promising processing method for exchange-spring magnetic materials in bulk form. Powder mixtures of Fe and SmCo$_{5}$ are consolidated and deformed…
In a recent Letter, Zhao et al. [1] reported the origin of quasi-one-dimensional metal-insulator (MI) transitions in compound semiconductor surfaces. Based on a density-functional theory (DFT) calculation within the generalized gradient…
Density functional theory (DFT) calculations are used to investigate the electronic and magnetic structures of a two-dimensional (2D) monolayer Li$_{2}$N. It is shown that bulk Li$_{3}$N is a non-magnetic semiconductor. The…
We studied several aspects of the Mott metal-insulator transition in the disordered case. The model on which we based our analysis is the disordered Hubbard model, which is the simplest model capable of capturing the Mott metal-insulator…
A DFT study of the synthesized MAX phase Zr2SeC has been carried out for the first time to explore its physical properties for possible applications in many sectors. The studied properties are compared with prior known MAX phase Zr2SC. The…
Using conceptually and procedurally consistent density functional theory (DFT) calculations with an advanced meta-GGA exchange-correlation functional in ab initio molecular dynamics simulations, we determine the insulator-metal transition…
We present a combined experimental and theoretical study on the quasi-one-dimensional organic conductor (TMTTF)$_2$PF$_6$, and elucidate the variation of its physical properties under pressure. We fully resolve the crystal structure by…
Superelastic NiTi 1 shape memory alloy (SMA) wire was subjected to thermomechanical loading tests in tension to evaluate stress and temperature conditions under which the wire deforms plastically. Although the alloy demonstrated a very high…
We resolve issues that have plagued reliable prediction of relative phase stability for solid-solutions and compounds. Due to its commercially important phase diagram, we showcase Al-Li system because historically density-functional theory…
A pressure-induced simultaneous metal-insulator transition (MIT) and structural-phase transformation in lithium hydride with about 1% volume collapse has been predicted by means of the local density approximation (LDA) in conjunction with…