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The current-current correlation function is a useful concept in the theory of electron transport in homogeneous solids. The finite-temperature conductivity tensor as well as Anderson's localization length can be computed entirely from this…
The dynamical, long-wavelength longitudinal and transverse exchange-correlation potentials for a homogeneous electron gas are evaluated in a microscopic model based on an approximate decoupling of the equation of motion for the…
We present theory of dc Josephson effect in contacts between Fe-based and spin-singlet $s$-wave superconductors. The method is based on the calculation of temperature Green's function in the junction within the tight-binding model. We…
We investigate flexoelectricity in MXene monolayers from first principles. Specifically, we compute the transverse flexoelectric coefficients of 126 MXene monolayers along their two principal directions using Kohn-Sham density functional…
We present a review of the basic ideas and techniques of the spectral density functional theory which are currently used in electronic structure calculations of strongly-correlated materials where the one-electron description breaks down.…
Two-dimensional materials have unusual phonon structures due to the presence of flexural (out-of-plane) modes. Although molecular dynamics simulations have been extensively used to study heat transport in such materials, conventional…
Density-functional theory requires an extra variable besides the electron density in order to properly incorporate magnetic-field effects. In a time-dependent setting, the gauge-invariant, total current density takes that role. A peculiar…
Flexoelectricity phenomenon is the response of electric polarization to an applied strain gradient and is developed as a consequence of crystal symmetry in all materials. In this study, we show that the presence of strain gradient in…
We study the injection current response tensor (also known as circular photogalvanic effect or ballistic current) in ferrolectric monolayer GeS, GeSe, SnS, and SnSe. We find that the injection current is perpendicular to the spontaneous…
Flexoelectric effect is the coupling between strain, polarization and their gradients, which are prominent at the nanoscale. Although this effect is important to understand nanostructures, such as domain walls in ferroelectrics, its…
We introduce a non-equilibrium density-functional theory of local temperature and associated local energy density that is suited for the study of thermoelectric phenomena. The theory rests on a local temperature field coupled to the…
In metal/degenerately doped silicon bilayer structure, the interfacial flexoelectric effect due to strain gradient leads to charge carrier transfer from metal layer to the silicon layer. This excess charge carrier concentration is called…
Doped HfO2 thin films exhibit robust ferroelectric properties even for nanometric thicknesses, are compatible with current Si technology and thus have great potential for the revival of integrated ferroelectrics. Phase control and…
Phonons are quantized vibrations of a crystal lattice that play a crucial role in understanding many properties of solids. Density functional theory (DFT) provides a state-of-the-art computational approach to lattice vibrations from…
The latest generation of transistors are nanoscale devices whose performance and reliability are limited by thermal noise in low-power applications. Therefore developing efficient methods to compute the voltage and current fluctuations in…
Bulk polycrystalline HgBa(2)Ca(2)Cu(3)O(x) materials were irradiated with 0.8 GeV protons to form randomly oriented columnar defects, by induced fission of Hg-nuclei. Proton fluences from 0 to 35 times 10^{16} cm^{-2} were used to install…
The flexoelectric behaviors of solids under high strain gradient can be distinct from that under low strain gradient. Using the generalized Bloch theorem, we investigate theoretically the transversal flexoelectric effects in bent MgO…
We present new results on the ionization by electron impacts in a dense plasma. We are interested in the density effect known as the ionization potential depression and in its role in atomic structure. Rather than using the well-known…
A method is presented for the determination of complex-valued compression and shear elastic moduli of polymers for ultrasound applications. The resulting values, which are scarcely reported in the literature, are found with uncertainties…
The electronic and vibrational properties and electron-phonon couplings of one-dimensional materials will be key to many prospective applications in nanotechnology. Dimensionality strongly affects these properties and has to be correctly…