Related papers: Zero-temperature generalized phase diagram of the …
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…
Realistic prediction of the superconducting transition temperature (Tc) for PdH is a long-standing challenge, because it depends on robust calculations of the electron and phonon band structures to obtain the electron-phonon scattering…
A metal-insulator transition (MIT) in BiFeO$_3$ under pressure was investigated by a method combining Generalized Gradient Corrected Local Density Approximation with Dynamical Mean-Field Theory (GGA+DMFT). Our paramagnetic calculations are…
(1-x)Li0.12Na0.88NbO3-xBaTiO3 (0 to x to 0.40) ferroelectric ceramics were prepared using conventional ceramics route and their phase transitional behavior is investigated by using dielectric spectroscopy. The temperature-dependent…
As a first step to meet the challenge to calculate the electronic structure and total energy of charged states of atoms and molecules adsorbed on ultrathin-insulating films supported by a metallic substrate using density functional theory…
We assess the performance of nonempirical, truly nonlocal and semi-local functionals with regard to structural and thermal properties of $3d$, $4d$, and $5d$ non-magnetic transition metals. We focus on constraint-based functionals and…
The structural phase behaviors of pure zirconium metal under compressions up to $160$ GPa at room temperature are investigated from the perspective of ensemble theory where the partition function is solved by our recently proposed method…
Electron-ion interactions play a central role for the energy relaxation processes and ultra-fast structure dynamics in laser-heated matter. The accurate prediction of the electron-ion energy exchange in a transient excited two-temperature…
In recent yerars, Bismuth sodium titanate (BNT) and BNT-based piezoelectric materials have proved potential for lead-free piezoelectric technologies. Such materials' complicated phase structure is crucial to their thermo-electromechanical…
The shape evolutions of the pear-shaped nuclei $^{224}$Ra and even-even $^{144-154}$Ba with temperature are investigated by the finite-temperature relativistic mean field theory with the treatment of pairing correlations by the BCS…
Two-dimensional mixtures of dipolar colloidal particles with different dipole moments exhibit extremely rich self-assembly behaviour and are relevant to a wide range of experimental systems, including charged and super-paramagnetic colloids…
A study of high pressure solid Te was carried out at room temperature using Raman spectroscopy and Density Functional Theory (DFT) calculations. The analysis of the P-dependence of the experi- mental phonon spectrum reveals the occurrence…
It is a long-time pursuit of computations with \emph{ab initio} precision of thermal contributions to phase behaviors of condensed matters under extreme conditions. In this work, the pressure induced structural phase transitions of…
A detailed understanding of the material response to rapid compression is challenging and demanding. For instance, the element gold under dynamic compression exhibits complex phase transformations where there exist some large discrepancies…
A theory of the zero-temperature superconductor-metal transition is developed for an array of superconductive islands (of size d) coupled via a disordered two-dimensional conductor with the dimensionless conductance g>>1. At T=0…
A theory of the magnetic field driven (semi-)metal-insulator phase transition is developed for planar systems with a low density of carriers and a linear (i.e., relativistic like) dispersion relation for low energy quasiparticles. The…
Well-tempered metadynamics simulations are employed to explore the phase diagram of ZIF-4, a porous crystalline metal-organic framework of industrial relevance. Despite the vast amount of experimental efforts, the phase diagram that…
We investigate the van der Waals interactions in solid molecular hydrogen structures. We calculate enthalpy and the Gibbs free energy to obtain zero and finite temperature phase diagrams, respectively. We employ density functional theory…
In many published articles isobaric behavior in DAC chambers has been reported On the other hand, a clear isochoric behavior in the chambers were reported. Thus, Isochoric or isobaric condition remain an open question. In isochoric…
Various phase transitions in models for coupled charge-density waves are investigated by means of the $\epsilon$-expansion, mean-field theory, and Monte Carlo simulations. At zero temperature the effective action for the system with…