Related papers: First-Principles Calculations at Constant Polariza…
Topological insulators (TIs) are materials that are insulating in the bulk but have zero band gap surface states with linear dispersion and are protected by time reversal symmetry. These unique characteristics could pave the way for many…
This study proposes an approach toward the first principles electronic structure calculation with the aid of symbolic-numeric solving. The symbolic computation enables us to express the Hartree-Fock-Roothaan equation and the molecular…
Model independent radiative correction to the recoil proton polarization for the elastic electron-proton scattering is calculated within method of electron structure functions. The explicit expressions for the recoil proton polarization are…
The scattering potential of the defects on Ge(001) surfaces is investigated by first-principles methods. The standing wave in the spatial map of the local density of states obtained by wave function matching is compared to the image of the…
We construct new first- and second-order pressure correction schemes using the scalar auxiliary variable (SAV) approach for the Navier-Stokes equations. These schemes are linear, decoupled and only require a sequence of solving Poisson type…
A number of diverse bulk properties of the zincblende and wurtzite III-V nitrides AlN, GaN, and InN, are predicted from first principles within density functional theory using the plane-wave ultrasoft pseudopotential method, within both the…
Inorganic halide perovskite \ce{Cs(Rb)PbI3} has attracted significant research interest in the application of light-absorbing material of perovskite solar cells (PSCs). Although there have been extensive studies on structural and electronic…
Raman spectroscopy is an advantageous method for studying the local structure of materials, but the interpretation of measured spectra is complicated by the presence of oblique phonons in polycrystals of polar materials. Whilst group theory…
Spacetime is foliated by spatial hypersurfaces in the 3+1 split of General Relativity. The initial value problem then consists of specifying initial data for all relevant fields on one such a spatial hypersurface. These fields are the…
We exploit a new numerical technique for evaluating the tree order contributions to the primordial scalar and tensor power spectra for scalar potential models of inflation. Among other things we use the formalism to develop a good analytic…
The orientational dependence of charge carrier mobilities in organic semiconductor crystals and the correlation with the crystal structure are investigated by means of quantum chemical first principles calculations combined with a model…
We show how an accurate first-principles treatment of the canted-antiferromagnetic ground state of Sr$_2$IrO$_4$, a prototypical $5d$ correlated spin-orbit coupled material, can be obtained without invoking any free parameters such as the…
Variable-exponent fractional models attract increasing attentions in various applications, while the rigorous analysis is far from well developed. This work provides general tools to address these models. Specifically, we first develop a…
This paper presents the first-principle design approach for X-ray active optics, using the simulation-modulation cycle in place of the measurement-modulation feedback loops used in traditional active optics. Hence, the new active optics…
Using first-principles calculations based on a variational density functional perturbation theory, we investigate the lattice dynamics of solid solutions of barium and strontium titanates. Averaging the information available for the related…
The RABBITT setup is theoretically studied for various combinations of XUV and IR field components polarization: 'linear+linear', `linear+circular' with crossed propagation directions, and `circular+circular' with parallel propagation…
We study the interplay of structural and polar distortions in hexagonal YMnO3 and short-period PbTiO3/SrTiO3 superlattices by means of first-principles calculations at constrained electric displacement field D. We find that in YMnO3 the…
Phonon calculations based on first principle electronic structure theory, such as the Kohn-Sham density functional theory, have wide applications in physics, chemistry and material science. The computational cost of first principle phonon…
Formation of self-trapped holes (STH) in a comprehensive list of scintillator materials, including halides and chalcogenides, are studied using an accurate and computationally efficient first-principles method, the polaron self-interaction…
We investigate the phase diagrams of RMn$_2$O$_5$ via a first-principles effective-Hamiltonian method. We are able to reproduce the most important features of the complicated magnetic and ferroelectric phase transitions. The calculated…