相关论文: First-principles theory and calculation of flexoel…
In this work we introduce the simplest, lowest-order Landau-like potential for BiFeO$_3$ and La-doped BiFeO$_3$ as an expansion around the paraelectric cubic phase in powers of polarization, FeO$_6$ octahedral rotations and strains. We…
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 first-principles FLAPW-GGA calculations of the elastic properties of recently discovered superconducting LiFeAs are reported. The independent elastic constants (Cij), bulk modulus, compressibility, and shear modulus are evaluated and…
First-principles alloy theory is used to establish the $\gamma$-surface of Fe-Cr-Ni alloys as function of chemical composition and temperature. The theoretical stacking fault energy (SFE) versus chemistry and temperature trends agree well…
We present a method to analyze the results of first-principles based calculations of electronic currents including inelastic electron-phonon effects. This method allows us to determine the electronic and vibrational symmeties in play, and…
First principles electronic structure calculations based on density functional theory have been used to study the thermodynamic, structural and transport properties of solid solutions and liquid alloys of iron and oxygen at Earth's core…
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…
The first-principles calculations have been performed to investigate the ground state properties of cubic scandium trifluoride (ScF$_3$) perovskite. Using modified hybrid exchange-correlation functionals within the density functional theory…
We report ab initio density functional calculations of the structural and magnetic properties, and the electronic structure of CrAs. To simulate the observed pressure-driven experimental results, we perform our analysis for different…
A key to optimizing the growth of the new single-crystal relaxor ferroelectrics is resolving basic questions concerning their structural properties and energetics. We report on initial first-principles total energy and force calculations,…
Theoretical spectroscopy is a powerful tool to describe and predict optical properties of materials. While nowadays routinely performed, first-principles calculations only provide bulk dielectric tensors in Cartesian coordinates. These…
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…
Accurate band offsets are essential for predictive continuum modeling of nanostructures such as quantum wells and quantum dots formed in strained Si/Si1-xGex and Ge/Si1-xGex heterostructures. Experimental offset data for these systems…
We have carried out a first principles study of the elastic properties and electronic structure for two room-temperature stable Pt silicide phases, tetragonal alpha-Pt_2Si and orthorhombic PtSi. We have calculated all of the equilibrium…
Thermoelectric materials can achieve direct energy conversion between electricity and heat, thus can be applied to waste heat harvesting and solid-state cooling. The discovery of new thermoelectric materials is mainly based on experiments…
Multiferroics, materials where spontaneous long-range magnetic and dipolar orders coexist, represent an attractive class of compounds, which combine rich and fascinating fundamental physics with a technologically appealing potential for…
Describing electron-phonon interactions in a solid requires knowledge of the electron-phonon matrix elements in the Hamiltonian. State-of-the-art first-principles calculations for the electron-phonon interaction are limited to the…
The structural, electronic, and elastic properties of three mixed transition metal carbonitrides TiNxC1-x, ZrNxC1-x, and HfNxC1-x (0<x<1) with the rock-salt structure were calculated at ambient and elevated up to 50 GPa hydrostatic…
The lead chalcogenides represent an important family of functional materials, in particular due to the benchmark high-temperature thermoelectric performance of PbTe. A number of recent investigations, experimental and theoretical, have…
We calculate from first principles the nonlinear piezoelectric response of ferroelectric PbTiO3 for the case of a polarization-enhancing electric field applied along the tetragonal axis. We focus mainly on the case of fixed in-plane lattice…