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We solve two problems related to the fluctuations of time-integrated functionals of Markov diffusions, used in physics to model nonequilibrium systems. In the first we derive and illustrate the appropriate boundary conditions on the…
A strong coupling between electric polarization and elastic deformation in solids is an important factor in creating useful electromechanical nanodevices. Such coupling is typically allowed in insulating materials with inversion symmetry…
We derive a time-dependent density functional theory appropriate for calculating the near-edge X-ray absorption spectrum in molecules and condensed matter. The basic assumption is to increase the space of many-body wave functions from one…
We present a computationally efficient method to incorporate density-functional theory into the calculation of reflectivity in low-energy electron microscopy. The reflectivity is determined by matching plane waves representing the electron…
Most present applications of time-dependent density functional theory use adiabatic functionals, i.e. the effective potential at time t is determined solely by the density at the same time. This paper discusses a method that aims to go…
Conversion of mechanical forces to electric signal is possible in non-centrosymmetric materials due to linear piezoelectricity. The extraordinary mechanical properties of two-dimensional materials and their high crystallinity make them…
Relaxation volume tensors quantify the effect of stress on diffusion of crystal defects. Continuum linear elasticity predicts that calculations of these parameters using periodic boundary conditions do not suffer from systematic deviations…
We present density functional theory calculations of phosphorus dopants in bulk silicon and of several properties relating to their use as spin qubits for quantum computation. Rather than a mixed pseudopotential or a Heitler-London…
By introducing the self-energy density functionals for the dissipative interactions between the reduced system and its environment, we develop a time-dependent density-functional theory formalism based on an equation of motion for the…
Flexoelectricity, inherent in all materials, offers a promising alternative to piezoelectricity for nanoscale actuation and sensing. However, its widespread application faces significant challenges: differentiating flexoelectric effects…
We use a continuous mesoscopic model to address the yielding properties of plastic composites, formed by a host material and inclusions with different elastic and/or plastic properties. We investigate the flow properties of the composed…
In this paper we review the latest achievements of density functional theory in understanding the physics of diluted magnetic semiconductors. We focus on transition metal doped III-V semiconductors, which show spontaneous ferromagnetic…
It was shown that free energy density of the local flexomagnetoelectric effect is determined by the four phenomenological constants in case of the cubic (hexoctahedral) crystal. The well-known single-constant Lifshitz invariant term is…
We discuss thermal and active fluctuations of a compressible bilayer vesicle by using the results of hydrodynamic theory for vesicles. Coupled Langevin equations for the membrane deformation and the density fields are employed to calculate…
A flexoelectric peridynamic (PD) theory is proposed. Using the PD framework, the formulation introduces, perhaps for the first time, a nanoscale flexoelectric coupling that entails non-uniform strain in centrosymmetric dielectrics. This…
First-principles phonon calculations have been widely performed for studying vibrational properties of condensed matter, where the dynamical matrix is commonly constructed via supercell force-constant calculations or the linear response…
Macroscopic descriptions of ferroelectrics have an obvious appeal in terms of efficiency and physical intuition. Their predictive power, however, has often been thwarted by the lack of a systematicp rocedure to extract the relevant…
Electronic current densities can reach extreme values in highly conducting nanostructures where constrictions limit current. For bias voltages on the 1 volt scale, the highly non-equilibrium situation can influence the electronic density…
Polaron binding energy and effective mass are calculated in the fractional-dimensional space approach using the second-order perturbation theory. The effect of carrier density on the static screening correction of the electron-phonon…
The coupling between strain gradients and polarization, known as flexoelectricity, offers a new mechanism to control the functionality of dielectric materials. However, for the effect to be practically attractive, dynamic control of the…