Structural, elastic, electronic, and phonon properties of zinc-blende and wurtzite BeO

Abstract

The results of ab initio calculations of the structural, elastic, electronic, and phonon properties of BeO in both zinc-blende and wurtzite structures are presented. Our calculations are based on the application of plane-wave basis, pseudopotentials, and the generalized gradient approximation of the density functional scheme. Our total energy calculations indicate that the wurtzite phase has lower energy (around 5.8 meV) than zinc-blende phase. It is found that for the two crystal phases the values of the equilibrium atomic volume and of the bulk modulus and its pressure derivative are almost identical. The zinc-blende and wurtzite phases are predicted to be characterized with indirect (and smaller) and direct band gaps, respectively. The maximum longitudinal optical and transverse optical phonon frequencies in the zinc-blende phase compare well to the average of the corresponding E1 and A1 modes in the wurtzite phase.

Ab initio studies of the interaction of formaldehyde with beryllium oxide nanotube

“…BeO compound often has different properties from the counterpart of C and BN nanotube (BNNT) because of the large ionicity of Be-O bond. For example, wurtzite BeO is an insulator with a wide band gap, high melting point, high thermal conductivity and large elastic constants [15]. In addition, compared with CNTs and BNNTs, it was found that the BeONTs have larger band gap which is less dependent on the chirality and diameter of tubes [16,17].…”

Ab initiocalculation of ELNES/XANES of BeO polymorphs

“…Its phase transformation behaviours under pressure have been studied by theoretical calculations 6–8 and experiments 9. Ab initio calculations have been performed to calculate structural property, electronic structure and optical property of wurtzite BeO and metastable high pressure polymorphs of BeO with zinc‐blende and rocksalt structures 4, 5, 10–14.…”

Modulating the electronic structures and optical absorption spectra of BeO nanotubes by uniaxial strain

“…In addition to the carbon nanotube, other nanotube such as BN, BC 2 N, and SiC also have attracted much attention. 15 The conduction band bottom of BeO sheet is the nearly freeelectron state, while that of C, BN, and SiC is the ‫ء‬ state. [12][13][14] BeO compound often has different properties from the counterpart of C, BN, and SiC, due to the large iconicity of Be-O bond.…”