相关论文: Novel magneto-electric multiferroics from first-pr…

Finding Minimum Energy Configurations (MECs) is essential in fields such as physics, chemistry, and materials science, as they represent the most stable states of the systems. In particular, identifying such MECs in multi-component alloys…

First-principles modeling of ferroelectric capacitors presents several technical challenges, due to the coexistence of metallic electrodes, long-range electrostatic forces and short-range interface chemistry. Here we show how these aspects…

Nuclear density functional theory (DFT) is one of the main theoretical tools used to study the properties of heavy and superheavy elements, or to describe the structure of nuclei far from stability. While on-going efforts seek to better…

Main purposes of the paper are followings: 1) To show examples of the calculations in domain of QFT via ``derivative rules'' of an expert system; 2) To consider advantages and disadvantage that technology of the calculations; 3) To reflect…

This article presents a survey of many nontrivial effects connected with the coupling of electric and magnetic degrees of freedom in solids -- the field initiated by I.~E.~Dzyaloshinskii in 1959. I briefly consider the main physics of…

In this contribution to PSAS'2010 we report on recent progress on an experiment aimed at measuring small optical directional anisotropies by frequency metrology in a high finesse ring cavity. We focus on our first experimental goal, the…

We introduce a novel computational approach for the investigation of complex correlated electron materials which makes it possible to evaluate interatomic forces and thereby determine atomic displacements and structural transformations…

We present a comprehensive theoretical investigation of magnetoelectric (ME) coupling mechanisms in 19 altermagnetic and 4 ferrimagnetic Type-I multiferroics using electronic band structure calculations with spin-orbit coupling, a…

We present a first-principles-based (second-principles) scheme that permits large-scale materials simulations including both atomic and electronic degrees of freedom on the same footing. The method is based on a predictive…

Electrical control of magnetization or magnetic control of polarization offers an extra degree of freedom in materials possessing both electric and magnetic dipole moments viz., magnetoelectric multiferroics. Microstructure with…

The exploration of multi-principal-component alloys (MPCAs) as potential functional materials in research is still in its early phase, with most studies centred on their potential application as structural materials. Magnetic materials…

A method is presented to calculate from first principles the higher-order elastic constants of a solid material. The method relies on finite strain deformations, a density functional theory approach to calculate the Cauchy stress tensor,…

Density functional theory has become the workhorse of quantum physics, chemistry, and materials science. Within these fields, a broad range of applications needs to be covered. These applications range from solids to molecular systems, from…

Multicomponent nitrides are a hot research topic in the search of hard coatings. The effect of substitutions on the phase stabilities, magnetic, and elastic properties of $Al_{1-x-y}Cr_{x}Ti_{y}N$ $(0\leq x,y\leq1)$ was studied using first…

Impressive advances in the field of molecular spintronics allow one to study electron transport through individual magnetic molecules embedded between metallic leads in the purely quantum regime of single electron tunneling. Besides…

Standard forms of density-functional theory (DFT) have good predictive power for many materials, but are not yet fully satisfactory for solid, liquid and cluster forms of water. We use a many-body separation of the total energy into its…

We present a detailed study of the structural, electronic, magnetic and ferroelectric properties of prototypical \textit{proper} and \textit{improper} multiferroic (MF) systems such as BiFeO$_{3}$ and orthorhombic HoMnO$_{3}$, respectively,…

We present an approach for first principles investigations on the spin driven electric polarization in type II multiferroics. We propose a parametrization of the polarization with the parameters calculated using the Korringa-Kohn-Rostoker…

We present a scheme to construct model potentials, with parameters computed from first principles, for large-scale lattice-dynamical simulations of materials. Our method mimics the traditional solid-state approach to the investigation of…

We present a phenomenological model for magnetoelectricity in multiferroic materials. The distinctive feature of the model is a two-component complex order parameter that encodes the electric polarization, along with a direct coupling…