相关论文: First-Principles Computations for KTN

We study general semilinear scalar-field equations on the real line with variable coefficients in the linear terms. These coefficients are uniformly small, but slowly decaying, perturbations of a constant-coefficient operator. We are…

We present neutron total scattering and density functional theory studies on quasi-one-dimensional superconducting K$_2$Cr$_3$As$_3$ revealing a frustrated structural instability. Our first principles calculations find a significant phonon…

We report a single crystal neutron and x-ray diffraction study of the hybrid improper multiferroic Ca3Mn1.9Ti0.1O7 (CMTO), a prototypical system where the electric polarization arises from the condensation of two lattice distortion…

The molecular structures of the monomeric, pentacoordinated ethylchloroniobium(V) compounds Me3NbCl2 and Me2NbCl3 have been determined by gas electron diffraction (GED)and Density Functional Theory (DFT) calculations, and, for Me3NbCl2, by…

A tunable far-infrared laser sideband spectrometer was used to investigate a nitric oxide sample enriched in 18O between 0.99 and 4.75 THz. Regular, electric dipole transitions were recorded between 0.99 and 2.52 THz, while magnetic dipole…

Recently synthesized Rh-Ni trinuclear complexes hexacoordinated with sulfur ions, 3-aminopropanethiolate (apt) metalloligand [Ni{Rh(apt)$_{3}$}$_{2}$](NO$_{3}$)$_{n}$ ($n$ = 2, 3, 4), are found to be chemically interconvertible between the…

We present a method to perform stability analysis of nonequilibrium fixed points appearing in self-consistent electron transport calculations. The nonequilibrium fixed points are given by the self-consistent solution of stationary,…

The stability of hybrid stars with first-order phase transitions as determined by calculating fundamental radial oscillation modes is known to differ from the predictions of the widely-used Bardeen--Thorne--Meltzer criterion. We consider…

First-principles calculations were performed to investigate the ferroelectric properties of barium titanate and bismuth ferrite, as well as phonon dispersion of BaTiO3, using density functional theory and density functional perturbation…

In this work we explore the overall structural behaviour of the [(CH3)2NH2][Mn(HCOO)3] multiferroic compound across the temperature range where its ferroelectric transition takes place by means of calorimetry, thermal expansion measurements…

A generic property of a first-order phase transition in equilibrium, and in the limit of large entropy per unit of conserved charge, is the smallness of the isentropic speed of sound in the ``mixed phase''. A specific prediction is that…

This study investigates the complex kinetics of thermodynamic nonequilibrium effects (TNEs) and their relative importance during the development of Kelvin-Helmholtz instability (KHI) using high-order discrete Boltzmann models (DBMs). First,…

(Ba,Ca)TiO$_3$ and Ba(Ti,Zr)O$_3$ solid solutions are the building blocks of lead-free piezoelectric materials that attract a renewed interest. We investigate the properties of these systems by means of first-principles calculations, with a…

In the present work, the atomic and the electronic structures of Au3N, AuN and AuN2 are investigated using first-principles density-functional theory (DFT). We studied cohesive energy vs. volume data for a wide range of possible structures…

The Born-Oppenheimer (BO) approximation is less accurate in the presence of a strong magnetic field than in the absence of a field. This is due to the complicated and unpredictable response of electronic structure to the field, especially…

High entropy alloys (HEAs) are multicomponent compounds whose high configurational entropy allows them to solidify into a single phase, with a simple crystal lattice structure. Some HEA's exhibit desirable properties, such as high specific…

Elastic and structural properties of $\beta$-Ga$_2$O$_3$ and $\alpha$-Ga$_2$O$_3$ are investigated from first principles. The full elastic tensors and elastic moduli of both phases at $0$ K are computed in the framework of semi-local…

Recent years have seen tremendous progress in experimental techniques to create uniaxial strain. Motivated by these advances we investigate the effect of uniaxial strain on LaMnO$_3$ employing ab-initio dynamical mean-field theory, and put…

Defect states in 2D materials present many possible uses but both experimental and computational characterization of their spectroscopic properties is difficult. We provide and compare results from 13 DFT and ab initio computational methods…

First-principles, density-functional based electronic structure calculations are carried out for MgC(Ni_{1-x}Co_{x})_{3} alloys over the concentration range 0\leq x\leq1, using Korringa-Kohn-Rostoker coherent-potential approximation (KKR…