Related papers: Effect of Piezoelectric Polarization on Phonon gro…
The piezoelectric (PZ) polarization effect enhances the phonon group velocity in wurtzite nitrides. This enhancement influences the phonon relaxation rates. We calculate the modified phonon relaxation rates in binary wurtzite nitrides (GaN,…
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…
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 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…
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…
In analogy to the observed for single plasmon-polaritons, we show that subdiffractional hyperbolic phonon-polariton (HP2) modes confined in hexagonal boron nitride (hBN) nanocrystals feature wave-particle duality. First, we use Synchrotron…
Recent studies suggest that piezoelectric polarization can play an important role in determining the electronic and optical properties of nanoscale nitride heterostructures. Among a few models available, recent first-principles calculations…
In ferroelectric materials, an electric field has been shown to change the phonon dispersion sufficiently to alter the lattice thermal conductivity, opening the possibility that a heat gradient could drive a polarization flux, and…
A thorough understanding of electrical and thermal transport properties of group-III nitride semiconductors is essential for their electronic and thermoelectric applications. Despite extensive previous studies, these transport properties…
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…
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…
We conduct first-principles theoretical studies to investigate the temperature-dependent phonon properties of orthorhombic SrZrO$_3$ (SZO) perovskite. Our calculations include the quasiharmonic approximation, in which we explored mode…
Polaron binding energy and effective mass are calculated for semiconductors with wurtzite crystalline structure from the first order electron-phonon corrections to the self-energy. A recently introduced Frohlich-like electron-phonon…
Electric fields commonly exist in semiconductor structures of electronics, bringing to bear on phonon thermal transport. Also, it is a popular method to tune thermal transport in solids. In this work, phonon and thermal transport properties…
A new study explores the distinct roles of spontaneous polarization and piezoelectric polarization in piezo-phototronic coupling. This investigation focuses on differences in photocatalytic and piezo-photocatalytic performance using sodium…
Piezoelectricity is a technologically important property of certain insulators in which mechanical strain induces an electrical polarization. However, the rate at which a piezoelectric response can be established over a macroscopic volume…
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…
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 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 thermoelectric properties of 54 different group 4 half-Heusler (HH) alloys have been studied from first principles. Electronic transport was studied with density functional theory using hybrid functionals facilitated by the $\mathbf{k}…