Related papers: Basic formulation and first-principles implementat…
This article is an introduction to a new approach to first principles electronic structure calculation. The starting point is the Hartree-Fock-Roothaan equation, in which molecular integrals are approximated by polynomials by way of Taylor…
Magnetoelectric materials have the interesting property of exhibiting polarization induced by a magnetic field or magnetization induced by an electric field. As a consequence, a multitude of effects can be produced by means of controllable…
We investigate the modification in the optical properties of laser-excited bulk cobalt and nickel using the time-dependent density functional theory at a finite electron temperature. As a result of the first-principles simulation, a complex…
First-principles calculations, in combination with the four-state energy mapping method, are performed to extract the magnetic interaction parameters of multiferroic BiFeO$_3$. Such parameters include the symmetric exchange (SE) couplings…
Spin fluctuations have a substantial influence on the electron and lattice behaviors in magnetic materials, which, however, is difficult to be tracked properly by prevalent first-principles methods. We propose a versatile self-adaptive…
A central aim in metamaterial research is to engineer sub-wavelength unit cells that give rise to desired effective-medium properties and parameters, such as a negative refractive index. Ideally one can disregard the details of the unit…
We use first-principle calculations for transition metal impurities V, Cr, Mn, Fe, Co and Ni in GaAs as well as Cr and Mn in GaN, GaP and GaSb to identify the basic features of the electronic structure of these systems. The microscopic…
We propose a first-principles scheme for the description of the magneto-optical kerr effect within density functional theory (DFT). Though the computation of Kerr parameters is often done within DFT, starting from the conductivity or the…
Inverse problems, which are related to Maxwell's equations, in the presence of nonlinear materials is a quite new topic in the literature. The lack of contributions in this area can be ascribed to the significant challenges that such…
The thorough treatment of electron-lattice interactions from first principles is one of the main goals in condensed matter physics. While the commonly applied adiabatic Born-Oppenheimer approximation is sufficient for describing many…
Shaping crystal structure with light is an enduring goal of physics and materials engineering. Here we present calculations in candidate materials selected by symmetry that allow light-induced spatiotemporal parametric instabilities. We…
We present a theoretical framework for nonlinear optics of graphene and other 2D materials in layered structures. We derive a key equation to find the effective electric field and the sheet current density in the 2D material for given…
A description of non-collinear magnetism in the framework of spin-density functional theory is presented for the exact exchange energy functional which depends explicitly on two-component spinor orbitals. The equations for the effective…
First-principles quasi-harmonic calculations play a very important role in mineral physics because they can accurately predict the structure and thermodynamic properties of materials at pressure and temperature conditions that are still…
We present a first-principles scheme for the computation of the magnetoelectric response of magnetic insulators. The method focuses on the lattice-mediated part of the magnetic response to an electric field, which we argue can be expected…
A first-principles method, based on density functional perturbation theory, is presented for computing the leading order tunability of high-dielectric-constant materials.
Magneto-hydrodynamics is one of the foremost models in plasma physics with applications in inertial confinement fusion, astrophysics and elsewhere. Advanced numerical methods are needed to get an insight into the complex physical phenomena.…
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,…
We consider regimes of Spontaneous Parametric Down-Conversion both noncollinear and nondegenerate in frequencies. Parameters characterizing degrees of noncollinearity and of nondgeneracy are defined, and they are shown to be not independent…
Nonlinear optical phenomena play important roles in the vast emerging fields of micro- and nano-technology. This paper describes the general characteristics of nonlinear optical materials and systems, with a focus on parametric…