arXiv subjects

Cyrus E. Dreyer

Publications and source records attributed to Cyrus E. Dreyer.

40 records · Page 3Linked to original sources

arXiv2018

Current-density implementation for calculating flexoelectric coefficients

The flexoelectric effect refers to polarization induced in an insulator when a strain gradient is applied. We have developed a first-principles methodology based on density-functional perturbation theory to calculate the elements of the bulk, clamped-ion flexoelectric tensor. In order to determine the transverse and shear components directly from a unit cell calculation, we calculate the current density induced by the adiabatic atomic displacements of a long-wavelength acoustic phonon. Previous implementations based on the charge-density response required supercells to capture these components. Our density-functional-theory implementation requires the development of an expression for the current density that is valid for the case of nonlocal pseudopotentials, and long-wavelength phonon perturbations. We benchmark our methodology on simple systems of isolated noble gas atoms, and apply it to calculate the clamped-ion flexoelectric constants for a variety of technologically important cubic oxides. We also discuss some technical issues that are associated with the definition of current density in a nonlocal pseudopotential context, and their relevance to the calculation of macroscopic response properties of crystals.

cond-mat.mtrl-sci↗

arXiv2017

Phonon-assisted optical absorption in BaSnO$_3$ from first principles

The perovskite BaSnO$_3$ provides a promising platform for the realization of an earth abundant $n$-type transparent conductor. Its optical properties are dominated by a dispersive conduction band of Sn $5s$ states, and by a flatter valence band of O $2p$ states, with an overall indirect gap of about $2.9$ eV. Using first-principles methods, we study the optical properties of BaSnO$_3$ and show that both electron-phonon interactions and exact exchange, included using a hybrid functional, are necessary to obtain a qualitatively correct description of optical absorption in this material. In particular, the electron-phonon interaction drives phonon-assisted optical absorption across the minimum indirect gap and therefore determines the absorption onset, and it also leads to the temperature dependence of the absorption spectrum. Electronic correlations beyond semilocal density functional theory are key to detemine the dynamical stability of the cubic perovskite structure, as well as the correct energies of the conduction bands that dominate absorption. Our work demonstrates that phonon-mediated absorption processes should be included in the design of novel transparent conductor materials.

cond-mat.mtrl-sci↗

arXiv2016

Correct implementation of polarization constants in wurtzite materials and impact on III-nitrides

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 literature as a reference to determine the effective spontaneous polarization constants. We show that, because the zincblende structure has a nonzero formal polarization, this method results in a spurious contribution to the spontaneous polarization differences between materials. In addition, we address the correct choice of "improper" versus "proper" piezoelectric constants. For the technologically important III-nitride materials GaN, AlN, and InN, we determine polarization discontinuities using a consistent reference based on the layered hexagonal structure and the correct choice of piezoelectric constants, and discuss the results in light of available experimental data.

cond-mat.mtrl-sci↗

arXiv2016

Role of excited states in Shockley-Read-Hall recombination in wide-band-gap semiconductors

Defect-assisted recombination is an important limitation on efficiency of optoelectronic devices. However, since nonradiative capture rates decrease exponentially with energy of the transition, the mechanisms by which such recombination can take place in wide-band-gap materials are unclear. Using electronic structure calculations we uncover the crucial role of electronic excited states in nonradiative recombination processes. The impact is elucidated with examples for the group-III nitrides, for which accumulating experimental evidence indicates that defect-assisted recombination limits efficiency. Our work provides new insights into the physics of nonradiative recombination, and the mechanisms are suggested to be ubiquitous in wide-band-gap semiconductors.

cond-mat.mtrl-sci↗