Related papers: Spontaneous polarization and piezoelectric constan…
We study the dependence of macroscopic polarization on composition and strain in wurtzite III-V nitride ternary alloys using ab initio density-functional techniques. The spontaneous polarization is characterized by a large bowing, strongly…
The spontaneous polarization of wurtzite III-V nitrides XN (X=Al, Ga, In) and II-VI oxides YO (Y=Be, Zn) is investigated via first-principles computational methods. The modern treatment defines this quantity as the polarization difference…
The spontaneous and piezoelectric polarizations of III-nitrides considerably affect the operation of various III-nitride-based devices. We report an ab initio study of the spontaneous polarization (SP) and piezoelectric (PZ) constants of…
The role of spontaneous and piezoelectric polarization in III-V nitride heterostructure devices is discussed. Problems as well as opportunities in incorporating polarization in abrupt and graded heterojunctions composed of binary, ternary,…
Accurate values for polarization discontinuities between pyroelectric materials are critical for understanding and designing the electronic properties of heterostructures. For wurtzite materials, the zincblende structure has been used in…
Ab initio calculations of the spontaneous polarization and piezoelectric properties of boron nitride nanotubes show that they are excellent piezoelectric systems with response values larger than those of piezoelectric polymers. The…
Macroscopic polarization plays a major role in determining the optical and electrical properties of nitride nanostructures via polarization-induced built-in electrostatic fields. While currently fashionable, this field of endeavour is still…
We demonstrate that polarization-related quantities in semiconductors can be predicted accurately from first-principles calculations using the appropriate approach to the problem, the Berry-phase polarization theory. For III-V nitrides, our…
Relaxations at nonpolar surfaces of III-V compounds result from a competition between dehybridization and charge transfer. First principles calculations for the (110) and (10$\bar{1}$0) faces of zincblende and wurtzite AlN, GaN and InN…
Fundamental properties of spontaneous and piezo polarization are reformulated and critically reviewed. It was demonstrated that Landau definition of polarization as a dipole density could be used to the infinite systems. The difference…
We report first principles density functional calculations of the spontaneous polarizations, piezoelectric constants and elastic constants for the II-VI wurtzite structure ZnO, MgO and CdO. Using our self interaction corrected…
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…
Aluminum nitride is piezoelectric and exhibits spontaneous polarization along the $c$-axis, but the polarization cannot be switched by applying an electric field. Adding Sc to AlN enhances the piezoelectric properties, and can make the…
We present a theory of local electric polarization in crystalline solids and apply it to study the case of wurtzite group-III nitrides. We show that a local value of the electric polarization, evaluated at the atomic sites, can be cast in…
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…
The discovery of ferroelectricity in wurtzite nitrides has paved the way for measuring and understanding spontaneous polarization in III-V semiconductors. However, the calculation of polarization effects at heterointerfaces - crucial for…
Presently, the piezoelectric materials are finding tremendous applications in the micro-mechanical actuators, sensors and self-powered devices. In this context, the studies pertaining to piezoelectric properties of materials in the…
Modern polarization theory yields surface bound charge associated with spontaneous polarization of bulk. However, understanding polarization in nano systems also requires a proper treatment of charge transfer between surface dangling bonds.…
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 present a novel method for the calculation of the static and electronic dielectric tensor of polar insulating crystals based on concepts from the modern theory of dielectric polarization. As an application, we present the first ab initio…