Related papers: First-principles calculation of electroacoustic pr…
Using density functional theory (DFT) and density functional perturbation theory (DFPT), the band structure, phonon dispersion and electron phonon coupling matrix were calculated for silicon (Si), diamond and cubic boron nitride (cBN). From…
We report first principles calculations of the structural, electronic, elastic and vibrational properties of the semiconducting orthorhombic ZnSb compound. We study also the intrinsic point defects in order to eventually improve the…
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…
The structural, electronic and optical properties of nearly ferromagnetic compound HfZn2 have been studied using ab-initio technique. We have carried out the plane-wave pseudopotential approach within the framework of the first-principles…
Superlattices presenting a spatial modulation of the elastic properties appear as a main tool to reach the THz regime in nanoacoustic devices. The exploration of alternative materials with multifunctional properties remains a fertile domain…
In this paper, we study the elastic properties of the entropy-stabilized oxide (Mg, Co, Ni, Cu, Zn)O, using experimental and first principles techniques. Our measurements of the indentation modulus on grains with a wide range of…
We calculate the thermomechanical properties of $\alpha$-iron, and in particular its isothermal and adiabatic elastic constants, using first-principles total-energy and lattice-dynamics calculations, minimizing the quasi-harmonic…
We present calculated, electronic and related properties of wurtzite cadmium sulfide (w-CdS). Our ab-initio, non-relativistic calculations employed a local density functional approximation (LDA) potential and the linear combination of…
We review a recent proposal of a first principles approach to the electronic structure of materials with strong electronic correlations. The scheme combines the GW method with dynamical mean field theory, which enables one to treat strong…
The theories of flexoelectricity and that of nonlocal elasticity are closely related, and are often considered together when modeling strain-gradient effects in solids. Here I show, based on a first-principles lattice-dynamical analysis,…
A theoretical study of Mo2TiAlC2 compound belonging to the MAX phases has been performed by using the firstprinciples pseudopotential plane-wave method within the generalized gradient approximation. We have calculated the structural,…
Geometric optimization and electronic properties of Stone-Wales defective antimonene nanotubes are calculated by the method of first -principle calculations based on density functional theory. Various nanotubes are investigated according to…
We investigate the elastic properties of selected zincblende III-V semiconductors. Using hybrid functional density functional theory we calculate the second and third order elastic constants, and first and second-order internal strain…
First principles electronic structure calculations are carried out to investigate the band alignments of tensile strained (001) Ge interfaced with (001) In$_{x}$Al$_{1-x}$As. The sensitivities of band offsets to interfacial structure,…
Molybdenum (Mo) due to its optimal structural, physical, and acoustic properties find application as electrode material in aluminum scandium nitride (AlScN) and aluminum nitride (AlN) based bulk acoustic wave (BAW) resonators. Epitaxial Mo…
The elastic properties of the $B_1$-structured transition-metal nitrides and their carbide counterparts are studied using the {\it ab initio\} density functional perturbation theory. The linear response results of elastic constants are in…
We present a scheme to construct model potentials, with parameters computed from first principles, for large-scale lattice-dynamical simulations of materials. Our method mimics the traditional solid-state approach to the investigation of…
We have investigated structure and properties of small metal clusters using all-electron ab initio theoretical methods based on the Hartree-Fock approximation and density functional theory, perturbation theory and compared results of our…
The density and the elastic stiffness coefficients of fcc solid argon at high pressures from 1 GPa up to 80 GPa are computed by first-principles pseudopotential method with plane-wave basis set and the generalized gradient approximation…
In the present work, the elastic constants and derived properties of tetragonal and cubic Heusler compounds were calculated using the high accuracy of the full-potential linearized augmented plane wave (FPLAPW). To find the criteria…