相关论文: Deformation, lattice instability, and metallizatio…

The correlation-driven metal-insulator (Mott) transition at a solid surface is studied within the Hubbard model for a semi-infinite lattice by means of the dynamical mean-field theory. The transition takes place at a unique critical…

Density functional theory (DFT) is an exact alternative formulation of quantum mechanics, in which it is possible to calculate the total energy, the spin and the charge density of many-electron systems in the ground state. In practice, it…

A reliable prediction of interatomic force constants in disordered alloys is an outstanding problem. This is due to the need for a proper treatment of multisite (atleast pair) correlation within a random environment. The situation becomes…

This study addresses the modelling of elastic bodies, particularly when the relaxed configuration is unknown or non-existent. We adopt the theory of initially stressed materials, incorporating the deformation gradient and stress state of…

The concept of "quantum stress (QS)" is introduced and formulated within density functional theory (DFT), to elucidate extrinsic electronic effects on the stress state of solids and thin films in the absence of lattice strain. A formal…

The cold curves for energy and pressure of Copper, Iron, and Tantalum were obtained using methods of the density functional theory. We consider hydrostatic and uniaxial deformations in the range from double compression of the initial volume…

We present an \textit{ab-initio} study of the quasi-2D layered perovskite Sr$_3$Hf$_2$O$_7$ com\-pound, performed within the framework of the Density Functional Theory and lattice dynamics analysis. At high temperatures, this compound takes…

A brief introduction to conventional DFT of 3D freezing is given and some recent results are reviewed. The conventional DFT, however, can not be used in the 2D case, particularly, because it can not describe the hexatic phase --…

We report studies of in-situ x-ray diffraction (XRD) and electronic properties on the single crystalline of Fe1.05Te compound under high pressure. The results demonstrated that the sample undergoes a pressure-induced lattice collapse in…

To study the effects appearing under mechanical stresses, we have used the model of glycinium phosphite ferroelectric, modified by taking into account the piezoelectric coupling of ordering structure elements with lattice strains. In the…

We develop a simulation framework for electrostatic and transport modeling of 2D Topological insulator field-effect transistor (2D TIFETs), based solely on first-principles calculations using density functional theory (DFT). We find that…

Layered transition-metal trichalcogenides have become one of the research frontiers as two-dimensional magnets and candidate materials used for phase-change memory devices. Herein we report the high-pressure synchrotron X-ray diffraction…

In the presented research, the intergranular elastic interaction and the second-order plastic incompatibility stress in textured ferritic and austenitic steels were investigated by means of diffraction. The lattice strains were measured…

Recent studies reveal a pressure induced transition from a paramagnetic tetragonal phase (T) to a collapsed tetragonal phase (CT) in $CaFe_2As_2$, which was found to be superconducting with non-hydrostatic pressure at low temperature. We…

Despite intense experimental efforts, the nature of the unconventional superconducting order parameter of UTe$_2$ remains elusive. This puzzle stems from different reported numbers of superconducting transitions at ambient pressure, as well…

Using diffusion Monte Carlo (DMC) and density functional theory (DFT) calculations, we examined the structural stability and interlayer binding properties of PtSe$_2$, a representative transition metal dichalcogenide (TMD) with strong…

The thermodynamic stabilities of various phases of the nitrides of the platinum metal elements are systematically studied using density functional theory. It is shown that for the nitrides of Rh, Pd, Ir and Pt two new crystal structures, in…

Solid-solid phase transitions in metals are traditionally driven by changes in density or external pressure. Here we show that, under strong electronic excitation, structural stability is governed by the interplay between electronic effects…

Rapid solidification in Additively Manufactured (AM) metallic materials results in the development of significant microscale internal stresses, which are attributed to the printing induced dislocation substructures. The resulting backstress…

Phase transition of iron, as a prototype of martensite phase transition under dynamic loadings, exhibits huge diverges in its TP among experiments with different pressure medium and loading rates, even in the same initial samples. Great…