相关论文: First-Principles Computations for KTN

A metastable phase of NbN with superconducting Tc=16.4 K was reported recently by Treece and collaborators. The reported structure of the thin film sample deviates from the rocksalt (B1) NbN structure with 25% ordered vacancies on each…

Ferroelectric materials display exotic polarization textures at the nanoscale that could be used to improve the energetic efficiency of electronic components. The vast majority of studies were conducted in two dimensions on thin films, that…

The electronic structure and total energy were calculated for ordered and disordered MgO-CaO solid solutions within the multiple scattering theory in real space and the local density approximation. Based on the dependence of the total…

The dependence of the electrical conductivity on the oxygen partial pressure is calculated for the prototypical perovskite $\Ba\Ti\O_3$ based on data obtained from first-principles calculations within density functional theory. The…

The stability of ($R$, Zr)(Fe, Co, Ti)$_{12}$ with a ThMn$_{12}$ structure is investigated using first-principles calculations. We consider energetic competition with multiple phases that have the Th$_2$Zn$_{17}$ structure and the unary…

Ordered intermetallics are long believed to be the final products of the aging of U-Nb solid solutions at low temperatures, a crucial property for the practical applications of this alloy in engineering and industry. However, such…

Using first-principles methods, we predict the energy landscape and ferroelectric states of double perovskites of the form AA$'$BB$'$O$_6$ in which the atoms on both the A and B sites are arranged in rock-salt order. While we are not aware…

We apply ab-initio quantum chemical methods to calculate correlation effects on cohesive properties of NiO, thereby extending a recently proposed scheme to transition metal oxides with partially filled $d$-bands. We obtain good agreement…

Supernova neutrinos can exhibit a rich variety of flavor conversion mechanisms. In particular, they can experience "fast" self-induced flavor conversions almost immediately above the core. Very recently, a novel method has been proposed to…

Ferroelectric belongs to an important class of materials showing very interesting nonlinear optical properties that have a variety of application in photonic devices In a discrete Hamiltonian, if we consider the space and time dependence of…

The synthesis conditions of SrTiO$_3$(Co) samples in which cobalt predominantly enters the $A$ or $B$ sites of the perovskite $AB$O$_3$ structure are found. EXAFS studies show that the Co impurity at the $A$ site is off-center and is…

In this paper, we develop an algebraic K-stability theory (e.g. special test configuration theory and optimal destabilization theory) for log Fano $\mathbb R$-pairs, and construct a proper K-moduli space to parametrize K-polystable log Fano…

Electronic correlations beyond static mean-field theories are of fundamental importance in describing the properties of complex materials - such as transition-metal oxides - where the low-energy physics is driven by localized d or f…

We have performed a systematic first-principles investigation to calculate the structural, electronic, and magnetic properties of PbCrO$_{3}$, CrPbO$_{3}$ as well as their equiproportional combination. The local density approximation…

Perovskite structure SrMnO$_3$ is a rare example of a multiferroic material where strain-tuning and/or cation substitution could lead to coinciding magnetic and ferroelectric ordering temperatures, which would then promise strong…

First-principle approaches for phonon-limited electronic transport are typically based on many-body perturbation theory and transport equations. With that, they rely on the validity of the quasi-particle picture for electrons and phonons,…

Strong magnetic fields can profoundly affect the equilibrium properties, characterized by the equation of state and bulk thermodynamics of strongly interacting matter. Although such fields are expected in off-central heavy-ion collisions,…

Dynamics of the main dielectric anomaly in Na1/2Bi1/2TiO3 (NBT) was studied by time-domain THz and microwave spectroscopy, using also previously published data and their new overall fits. Above the dielectric maximum temperature Tm ~ 600 K,…

In recent years, methods have been developed that allow first-principles electronic-structure calculations to be carried out under conditions of fixed electric field. For some purposes, however, it is more convenient to work at fixed…

The structural, electronic, and elastic properties of three mixed transition metal carbonitrides TiNxC1-x, ZrNxC1-x, and HfNxC1-x (0<x<1) with the rock-salt structure were calculated at ambient and elevated up to 50 GPa hydrostatic…