Related papers: Basic formulation and first-principles implementat…
We propose a nonlinear orbital magnetoelectric effect, which generates orbital magnetization quadratically in centrosymmetric materials where the linear orbital magnetoelectric effect is strictly forbidden. Using extended semiclassical…
Vanadium-based materials AV$_3$Sb$_5$ (A=K, Rb, Cs) with layered kagome lattice structures have drawn great attention recently due to the discoveries of topologically nontrivial band structures, charge density wave states, giant anomalous…
We propose a theoretical approach for calculating effective electric and magnetic properties of composites with field-dependent restructuring of the filler. The theory combines the Bruggeman-Landauer approximation extended to a…
We present here the first-principles dynamical CPA (coherent potential approximation) combined with the tight-binding LMTO LDA+U method towards quantitative calculations of the electronic structure and magnetism at finite temperatures in…
The wave function of a composite system is defined in relativity on a space-time surface. In the explicitly covariant light-front dynamics, reviewed in the present article, the wave functions are defined on the plane $\omega \cd x=0$, where…
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…
The theory of quantum optomechanics is reconstructed from first principles by finding a Lagrangian from light's equation of motion and then proceeding to the Hamiltonian. The nonlinear terms, including the quadratic and higher-order…
Chiral magnets, which break both spatial inversion and time reversal symmetries, carry a potential for quadratic optical responses. Despite the possibility of enhanced and controlled responses through the magnetic degree of freedom, the…
We introduce a formalism that describes the interaction of light with bifacial optical nanomaterials. They are artificial noncentrosymmetric materials in which counter-propagating waves behave differently. We derive electromagnetic material…
Electro-optic (EO) effects relate the change of optical constants by low-frequency electric fields. Thanks to the advent of Density Functional Perturbation Theory (DFPT), the EO properties of bulk three-dimensional (3D) materials can now be…
We present quantum-mechanical density-matrix formalism for calculating the nonlinear optical response of magnetized graphene, valid for arbitrarily strong magnetic and optical fields. We show that magnetized graphene possesses by far the…
The effective mass approximation (EMA) could be an efficient method for the computational study of semiconductor nanostructures with sizes too large to be handled by first-principles calculations, but the scheme to accurately and reliably…
We examine the refractive index from the viewpoint of modern first-principles materials physics. We first argue that the standard formula, $n^2 = \varepsilon_{\mathrm r} \mu_{\mathrm r}$, is generally in conflict with fundamental principles…
Transition metal oxides belong to a genre of quantum materials essential for the exploration of theoretical methods for quantifying electronic correlation. Finding an efficient and accurate first principles method for the assertion of such…
The multipole concept, which characterizes the spacial distribution of scalar and vector objects by their angular dependence, has already become widely used in various areas of physics. In recent years it has become employed to…
A theoretical study of the band gap reduction under tensile stress is performed and validated through experimental measurements. First-principles calculations based on density functional theory (DFT) are performed for uniaxial stress…
We present a method to implement relativistic corrections to the evolution of dark matter structures in Newtonian simulations of a LCDM universe via the initial conditions. We take the nonlinear correspondence between the Lagrangian…
An algorithm for first-principles electronic structure calculations having a computational cost which scales linearly with the system size is presented. Our method exploits the real-space localization of the density matrix, and in this…
The investigation of magnetic energy landscapes and the search for ground states of magnetic materials using ab initio methods like density functional theory (DFT) is a challenging task. Complex interactions, such as superexchange and…
First principles methods can provide insight into materials that is otherwise impossible to acquire. Density Functional Theory (DFT) has been the first principles method of choice for numerous applications, but it falls short of predicting…