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

Density functional theory for a simple model of dendrimers is proposed. The theory is based on fundamental measure theory which accounts for the hard-sphere repulsion of the segments and on the Wertheim first-order perturbation theory for…

Density functional theory (DFT) is the de facto approach for predicting self-consistent-field electronic structures of ground-state configurations of complex atoms, molecules, and solids and providing their property data for materials…

We present a plane-wave ultrasoft pseudopotential implementation of first-principle molecular dynamics, which is well suited to model large molecular systems containing transition metal centers. We describe an efficient strategy for…

Magnetoelectric composites integrate the coupling between magnetic and piezoelectric materials to create new functionalities for potential technological applications. This coupling is typically achieved through the exchange of magnetic,…

Autferroics, recently proposed as a sister branch of multiferroics, exhibit strong intrinsic magnetoelectricity, but ferroelectricity and magnetism are mutually exclusive rather than coexisting. Here, a general model is considered based on…

This work deals with the analysis of peculiarities of formation of the hyperfine fields (HFF) at the Fe nuclei in disordered alloys metal- metalloid using the "first-principles" calculations. Some phenomenological models and justification…

In this paper, we review some recent work on amorphous materials using current "first principles" electronic structure/molecular dynamics techniques. The main theme of the paper is to emphasize new directions in the use of such ab initio…

Ferroics and multiferroics are unique objects for fundamental physical research of complex nonlinear processes and phenomena, which occur in them in micro and nanoscale. Due to the possibility of their physical properties control by size…

A material that reveals two or more ferroelectric properties at the same time is called multiferroic materials. The most commonly multiferroic materials shows ferroelectricity and ferromagnetism property within a single phase. Accordingly…

We propose a novel approach to model amorphous materials using a first principles density functional method while simultaneously enforcing agreement with selected experimental data. We illustrate our method with applications to amorphous…

A first-principles approach is introduced to calculate electron field emission characteristics of nanostructures, based on the nonequilibrium Green function technique combined with the density functional theory. The method employs…

The electronic band structures and optical properties of cubic, tetragonal, and monoclinic phases of HfO2 are calculated using the first-principles linear augmented plane-wave method, within the density functional theory and generalized…

Magneto-terahertz phenomena are the main focus of the thesis. This work started as supporting research for the science of an X-ray laser (SwissFEL). X-ray lasers have recently drawn great attention as an unprecedented tool for scientific…

From the physical point of view multiferroics present an extremely interesting class of systems and problems. These are essentially of two kinds. One is what are the microscopic conditions, and sometimes constrains, which determine the…

We show that inducing structural softness in regular magnetoelectric (ME) multiferroics -- i.e., tuning the materials to make their structure strongly reactive to applied fields -- makes it possible to obtain very large ME effects. We…

In this work, we find the light front densities for momentum and forces, including pressure and shear forces, within hadrons. This is achieved by deriving relativistically correct expressions relating these densities to the gravitational…

Density-functional theory is a formally exact description of a many-body quantum system in terms of its density; in practice, however, approximations to the universal density functional are required. In this work, a model based on deep…

Based on recent advances in first-principles theory, we develop a general model of the band offset at metal/ferroelectric interfaces. We show that, depending on the polarization of the film, a pathological regime might occur where the…

Phenomenological orbital-polarization (OP) terms have been repeatedly introduced in the single-particle equations of spin-density-functional theory, in order to improve the description of orbital magnetic moments in systems containing…

Time-dependent density functional theory (TDDFT) is presently enjoying enormous popularity in quantum chemistry, as a useful tool for extracting electronic excited state energies. This article discusses how TDDFT is much broader in scope,…