Related papers: Structural, elastic and electronic properties of F…
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…
Fe-Co alloys with induced tetragonal strain are promising materials for rare-earth-free permanent magnets. However, as ultrathin-film studies have shown, tetragonal Fe-Co structures tend to a rapid relaxation toward a cubic structure as the…
The physical properties of polycrystalline Ce3-xTe4 were investigated by measurements of the thermoelectric properties, Hall coefficient, heat capacity, and magnetization. The fully-filled, metallic x=0 compound displays a soft…
First principles calculations were carried out to study the phase stability and thermoelectric properties of the naturally occurring marcasite phase of FeS$_2$ at ambient condition as well as under pressure. Two distinct density functional…
The structural, electronic, mechanical and thermodynamic properties of (Ti1-xMox)2AlC (0 < x < 0.20) were explored via density functional theory. The obtained lattice constants agree well with the experimental values. The electronic band…
This work studies the constitutive response of two- and three-dimensional lattice materials subject to isotropic prestress. The unit cell of the examined lattices is formed by an arbitrary number of junctions attached to a junction.…
In this third and final paper of a series, elastic properties of numerically simulated isotropic packings of spherical beads assembled by different procedures and subjected to a varying confining pressure P are investigated. In addition P,…
Bottom-up design of high-entropy ceramics is a promising approach for realizing materials with unique combination of high hardness and fracture-resistance at elevated temperature. This work offers a simple yet fundamental design criterion -…
The structures and electronic states in all polymorphs of poly(vinylidene fluoride) (PVDF) were calculated in various levels using the CRYSTAL software. The calculated lattice constants with PBE0/cc-pVTZ agreed well with experimental…
Through first-principles calculation based on the density functional theory (DFT) within the pseudo potential-plane wave (PP-PW) approach, we studied the structural, mechanical and thermal properties of Cu$_2$CdSnSe$_4$ and Cu$_2$HgSnSe$_4$…
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…
Understanding the non-equilibrium behavior of stainless steel under extreme electronic excitation remains a critical challenge for laser processing and radiation science. We employ a hybrid framework integrating density-functional tight…
Single crystals of $R$Cd$_{3}$P$_{3}$ ($R$ = La and Ce) have been investigated by magnetization, electrical resistivity, Hall coefficient, and specific heat. Magnetization measurements of CeCd$_{3}$P$_{3}$ demonstrate clear quasi-2D…
A set of 55 clarinet reeds is observed by holography, collecting 2 series of measurements made under 2 different moisture contents, from which the resonance frequencies of the 15 first modes are deduced. A statistical analysis of the…
We present results of ab-initio calculations of the electronic band structure, lattice dynamical properties, and elastic constants of LaOFeAs, the parent compound of the recently discovered superconducting iron-oxypnictide (LaO1-xFxFeAs).…
The phonon dispersion relations of crystal lattices can often be well-described with the harmonic approximation. However, when the potential energy landscape exhibits more anharmonicity, for instance, in case of a weakly bonded crystal or…
The new structures, Cmc2$_1$-Si$_2$P$_2$X (X=S, Se, Te, and Po), are predicted, and their mechanical, electronic and optical properties are investigated with the density functional theory, by first principles calculations. The elastic…
First-principles calculations using the plane-wave pseudopotential method within the generalized gradient approximation method were performed to study the pressure dependence of the structural, elastic, electronic and optical properties for…
We study the structural and electronic properties of phase III of solid hydrogen using accurate many-electron theories and compare to state-of-the-art experimental findings. The atomic structures of phase III modelled by C2/c-24 crystals…
First-principles calculations were conducted to investigate the structural, electronic and magnetic properties of single Fe atoms and Fe dimers on Cu2N/Cu(100). Upon adsorption of an Fe atom onto Cu2N/Cu(100), robust Fe-N bonds form,…