Related papers: The trigonal structure as a reference to access th…
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…
The wurtzite structure is one of the most frequently found crystal structures in modern semiconductors and its inherent spontaneous polarization is a defining materials property. Despite this significance, confusion has been rampant in the…
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…
The spontaneous polarization, dynamical Born charges, and piezoelectric constants of the III-V nitrides AlN, GaN, and InN are studied ab initio using the Berry phase approach to polarization in solids. The piezoelectric constants are found…
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…
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…
Wurtzite ZnO can be substituted with up to ~30% MgO to form a metastable ZnMgO alloy while still retaining the wurtzite structure. Because this alloy has a larger band gap than pure ZnO, ZnMgO/ZnO quantum wells and superlattices are of…
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…
We investigate the effect of basal-plane stacking faults on the structural, electronic, and polarization properties of wurtzite GaN and ZnO. This theoretical study is performed within density-functional theory (DFT) using periodic hexagonal…
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.…
We present a universal approach for determining the spontaneous polarization Psp of a wurtzite semiconductor from the emission energies of excitons bound to the different types of stacking faults in these crystals. Employing…
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…
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 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…
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…
Huge built-in electric fields have been predicted to exist in wurtzite III-V nitrides thin films and multilayers. Such fields originate from heterointerface discontinuities of the macroscopic bulk polarization of the nitrides. Here we…
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…
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,…
Semiconductor nanowhiskers made of III-V compounds exhibit great potential for technological applications. Controlling the growth conditions, such as temperature and diameter, it is possible to alternate between zinc blend and wurtzite…
Huge built-in electric fields have been predicted to exist in wurtzite III-V nitrides thin films and multilayers. Such fields originate from heterointerface discontinuities of the macroscopic bulk polarization of the nitrides. Here we…