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The electronic structure of the ferroelectric crystal, NaNO$_2$, is studied by means of first-principles, local density calculations. Our ab-initio, non-relativistic calculations employed a local density functional approximation (LDA)…

We study the molecular beam epitaxy of self-assembled Al$\mathrm{_{1-x}}$Sc$\mathrm{_{x}}$N nanowires on conductive TiN layers and demonstrate their application in piezoelectric nanogenerators. Wurtzite Al$\mathrm{_{1-x}}$Sc$\mathrm{_{x}}$N…

First-principles calculation has led to significant discoveries in materials science. Half heusler (HH) alloys, which are potential thermoelectric materials have demonstrated significant improvements in thermoelectric performance owing to…

We utilized a simple, robust, first principle method, based on basis set optimization with the BZW-EF method, to study the electronic and related properties of transition metal mono-nitrides: ScN and YN. We solved the KS system of equations…

Using first-principles calculations within the generalized gradient approximation, we predicted the lattice parameters, elastic constants, vibrational properties, and electronic structure of cementite (Fe3C). Its nine single-crystal elastic…

First-principles quasi-harmonic calculations play a very important role in mineral physics because they can accurately predict the structure and thermodynamic properties of materials at pressure and temperature conditions that are still…

The structural, electronic, mechanical and thermal properties of Ir$_{1-x}$Rh$_{x}$ alloys were studied systematically using ab initio density functional theory at different concentrations (x = 0.00, 0.25, 0.50, 0.75, 1.00). A Special…

We present a first-principles study of the relationship between stress, temperature and electronic properties in piezoelectric ZnO. Our method is a plane wave pseudopotential implementation of density functional theory and density…

We report a theoretical study of the structural, electronic and optical properties of hBN-AlN superlattice heterostructures (SL) using a first-principles approach based on standard and hybrid Density Functional Theory. We consider…

We present a first-principles-based (second-principles) scheme that permits large-scale materials simulations including both atomic and electronic degrees of freedom on the same footing. The method is based on a predictive…

Strong compositional-dependent elastic properties have been observed theoretically and experimentally in Ti$_{1-x}$Al$_x$ N alloys. The elastic constant, C$_{11}$, changes by more than 50% depending on the Al-content. Increasing the…

Boosted by the relentless increase of available computational resources, high-throughput calculations based on first principles methods have become a powerful tool to screen a huge range of materials. The backbone of these studies are…

We use first-principles electronic structure methods to calculate the electronic thermoelectric properties (i.e. due to electronic transport only) of single-crystalline bulk $n$-type silicon-germanium alloys vs Ge composition, temperature,…

Time resolved pump and probe acoustics and first-principles calculations were employed to assess elastic properties of the TbMnO3 perovskite manganite having orthorhombic symmetry. Measuring sound velocities of bulk longitudinal and shear…

The microscopic knowledge of the structural, energetic, and electronic properties of scandium fluoride is still incomplete, despite the relevance of this material as an intermediate for the manufacturing of Al-Sc alloys. In a work based on…

New experimental results supported by theoretical analyses are proposed for aluminum silicon carbide (Al4SiC4). A state of the art implementation of the Density Functional Theory is used to analyze the experimental crystal structure, the…

In this Chapter we provide an overview of the current first-principles perspective on flexoelectric effects in crystalline solids. We base our theoretical formalism on the long-wave expansion of the electrical response of a crystal to an…

We present theoretical studies for the third-order elastic constants $C_{ijk}$ in zinc-blende nitrides AlN, GaN, and InN. Our predictions for these compounds are based on detailed ab initio calculations of strain-energy and strain-stress…

The elastic properties of paramagnetic cubic B1 (c-) Cr1-xAlxN ternary alloys are studied using stress-strain and energy-strain methods within the framework of Density Functional Theory (DFT). A strong compositional dependence of the…

Aluminum scandium nitride alloy (Al1-xScxN) is regarded as a promising material for high-performance acoustic devices used in wireless communication systems. Phonon scattering and heat conduction processes govern the energy dissipation in…