相关论文: Hybrid functional study of non-linear elasticity a…

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…

We derive first- and second-order piezoelectric coefficients for the zinc-blende III-V semiconductors, {Al,Ga,In}-{N,P,As,Sb}. The results are obtained within the Heyd-Scuseria-Ernzerhof hybrid-functional approach in the framework of…

First-principles calculations were performed, and the results from the study of structural, electronic and elastic properties of zincblende III-arsenide binary compounds (BAs, AlAs, GaAs and InAs) are presented. These properties have been…

Strain provides a powerful knob to tailor the electronic properties of semiconductors. Simple yet accurate approximations that capture strain effects in demanding simulations of mesoscopic nanostructures are therefore highly desirable.…

A method is presented to calculate from first principles the higher-order elastic constants of a solid material. The method relies on finite strain deformations, a density functional theory approach to calculate the Cauchy stress tensor,…

A number of diverse bulk properties of the zincblende and wurtzite III-V nitrides AlN, GaN, and InN, are predicted from first principles within density functional theory using the plane-wave ultrasoft pseudopotential method, within both the…

We report direct first-principles density-functional calculations of the piezoelectric tensor $\tensor{d}$ relating polarization to applied stress for the binary compounds AlN, GaN, and InN. The values of $\tensor{d}$ are rather sensitive…

Third-order elastic coefficients (TOECs) have been measured experimentally and tabulated with pretty good accuracy since the middle of the previous century. In the classical acoustic measurement method the recalculation of instantaneous…

Despite the large number of theoretical III-V semiconductor studies reported every year, our atomistic understanding is still limited. The limitations of the theoretical approaches to yield accurate structural and electronic properties on…

We compute from first principles the infrared dispersion of the nonlinear susceptibility $\chi^{(2)}$ in zincblende semiconductors. At terahertz frequencies the nonlinear susceptibility depends not only on the purely electronic response…

The third-order elastic moduli and pressure derivatives of the second-order elastic constants of novel B2-type AlRE (RE=Y, Pr, Nd, Tb, Dy, Ce) intermetallics are presented from first-principles calculations. The elastic moduli are obtained…

A first-principles method is presented to calculate elastic constants up to the fourth order of crystals with the cubic and hexagonal symmetries. The method relies on the numerical differentiation of the second Piola-Kirchhoff stress tensor…

We consider a Kelvin-Voigt model for viscoelastic second-grade materials, where the elastic and the viscous stress tensor both satisfy frame indifference. Using a rigidity estimate by [Ciarlet-Mardare '15], existence of weak solutions is…

The methods of density-functional perturbation theory may be used to calculate various physical response properties of insulating crystals including elastic, dielectric, Born charge, and piezoelectric tensors. These and other important…

We have calculated band-edge energies for most combinations of zincblende AlN, GaN, InN, GaP, GaAs, InP, InAs, GaSb and InSb in which one material is strained to the other. Calculations were done for three different geometries, quantum…

Mechanical and elastic properties of materials are among the most fundamental quantities for many engineering and industrial applications. Here, we present a formulation that is efficient and accurate for calculating the elastic and bending…

Thermodynamic framework of finite strain viscoelasticity with second order weak nonlocality in the deformation gradient is investigated. The application of Liu procedure leads to a class of third grade elastic materials where the second…

Cohesive energies for twelve cubic III-V semiconductors with zincblende structure have been determined using an ab-initio scheme. Correlation contributions, in particular, have been evaluated using the coupled-cluster approach with single…

A theory is developed for evaluation of nonlinear elastic moduli of composite materials with nonlinear inclusions dispersed in another nonlinear material (matrix). We elaborate a method aimed for determination of elastic parameters of a…

Elastic constants are among the most fundamental and important properties of solid materials, which is why they are routinely characterized in both experiments and simulations. While conceptually simple, the treatment of elastic constants…