Related papers: Current-density implementation for calculating fle…
One of the essential questions in the area of granular matter is, how to obtain macroscopic tensorial quantities like stress and strain from ``microscopic'' quantities like the contact forces in a granular assembly. Different averaging…
Using multiple scattering theory, we derived for the first time analytical formulas for electrostrictive tensors for two dimensional metamaterial systems. The electrostrictive tensor terms are found to depend explicitly on the symmetry of…
Using the classic ferroelectric BaTiO$_3$ as an example, we show that the 180 degree ferroelectric domain wall, long considered to be of Ising-type and charge neural, contains both Bloch and Neel type polarization components, and is thus…
Spin-polarized current effect is studied on the static and dynamic magnetization of the antiferromagnet in a ferromagnet - antiferromagnet junction. The macrospin approximation is generalized to antiferromagnets. Canted antiferromagnetic…
The diffusion of large databases collecting different kind of material properties from high-throughput density functional theory calculations has opened new paths in the study of materials science thanks to data mining and machine learning…
The response of an infinite, periodic, insulating, solid to an infinitesimally small electric field is investigated in the framework of Density Functional Theory. We find that the applied perturbing potential is not a unique functional of…
Due to the strongly nonlocal nature of $f_{xc}({\bf r},{\bf r}',\omega)$ the {\em scalar} exchange and correlation (xc) kernel of the time-dependent density-functional theory (TDDFT), the formula for Q the friction coefficient of an…
Flexoelectricity is a universal effect that generates electric polarization due to broken inversion symmetry caused by local strain gradient. The large strain gradient at nanoscale makes flexo-electric effects, especially in nanoscopic…
As an alternative to solving of Poisson equation in Particle-in-Cell methods, a new construction of current density exactly satisfying continuity equation in finite differences is developed. This procedure called density decomposition is…
We present general first principles derivation of expression for current-induced forces. The expression is applicable in non-equilibrium molecular systems with arbitrary intra-molecular interactions and for any electron-nuclei coupling. It…
Recent theoretical studies show that nanoscale contact on dielectric substrates can induce flexoelectric polarization large enough to drive electron transfer. This has been supported by experimental evidence, indicating that contact…
The selection of basic variables in current-density functional theory and formal properties of the resulting formulations are critically examined. Focus is placed on the extent to which the Hohenberg--Kohn theorem, constrained-search…
A density-functional theory is developed based on the Maxwell--Schr\"odinger equation with an internal magnetic field in addition to the external electromagnetic potentials. The basic variables of this theory are the electron density and…
In a recent Letter we introduced Hellmann-Feynman operator sampling in diffusion Monte Carlo calculations. Here we derive, by evaluating the second derivative of the total energy, an efficient method for the calculation of the static…
We reveal that strong flexoelectric effect of solids can be induced due to the signfi?cant charge migration along the strain gradient direction, which represents a new understanding of the origin of flexoelectricity. Beyond the linear…
Spin-polarized current effect is studied on the static and dynamic magnetization of the antiferromagnet in a ferromagnet - antiferromagnet nanojunction. The macrospin approximation is generalized to antiferromagnets. Canted…
We present an accurate and efficient framework for real-space Hubbard-corrected density functional theory. In particular, we obtain expressions for the energy, atomic forces, and stress tensor suitable for real-space finite-difference…
As an alternative to atomistic calculations of long-wavelength acoustic modes of atomically thin layers, which are known to converge very slowly, we propose a quantitatively predictive and physically intuitive approach based on continuum…
Suppression of rectification at metal--Mott-insulator interfaces, which is previously shown by numerical solutions to the time-dependent Schr\"odinger equation and experiments on real devices, is reinvestigated theoretically by…
The ability to perform first-principles calculations of electronic and vibrational properties of two-dimensional heterostructures in a field-effect setup is crucial for the understanding and design of next-generation devices. We present…