Electronic band structure, thermodynamics and optical characteristics of BeO1− xAx (A= S, Se, Te) alloys: insights from ab initio study

MM Obeid, MM Shukur, SJ Edrees, R Khenata… - Chemical Physics, 2019 - Elsevier
Special quasi-random structure (SQS) was used to investigate the structural, electronic, and
optical characteristics of the binary and ternary beryllium chalcogenide alloys. The …

Hydrogen storage by BeO nano-cage: a DFT study

J Beheshtian, I Ravaei - Applied Surface Science, 2016 - Elsevier
First-principles calculations based on density functional theory were performed to study the
hydrogen adsorption and H 2 storage on the beryllium oxide nano-cage (BeONC). The …

The capability of the pristine and (Sc, Ti) doped Be12O12 nanocluster to detect and adsorb of Mercaptopyridine molecule: A first principle study

M Rezaei-Sameti, SK Abdoli - Journal of Molecular Structure, 2020 - Elsevier
The aims of this study is to investigate the potential and capability of the pristine and (Sc, Ti)
doped beryllium oxide nanocluster (Be12O12) to detect, and adsorb Mercaptopyridine …

Improved electrical performance of ultra-thin Be x Mg 1− x O films using super-cycle atomic layer deposition

H Song, B Wang, J Shin, YK Park, TK Kim… - Journal of Materials …, 2024 - pubs.rsc.org
This research explores the high-k dielectric behavior of ultra-thin BeMgO (BMO) films (≪ 5
nm) using the super-cycle atomic layer deposition (ALD) technique. The fabricated metal …

Phase transition in SiC from zinc-blende to rock-salt structure and implications for carbon-rich extrasolar planets

Y Kidokoro, K Umemoto, K Hirose, Y Ohishi - American Mineralogist, 2017 - degruyter.com
We have investigated the phase transition in SiC between the zinc-blende and rock-salt
structures at high pressure and temperature in a laser-heated diamond-anvil cell. Results …

Atomistic prediction on the configuration-and temperature-dependent dielectric constant of Be 0.25 Mg 0.75 O superlattice as a high-κ dielectric layer

G Han, IW Yeu, KH Ye, SC Lee, CS Hwang… - Journal of Materials …, 2021 - pubs.rsc.org
The solid solution of BexMg1− xO is examined as a candidate for high-κ dielectric materials
by considering the dielectric constant, bandgap, and phase stability at the same time. Using …

Pressure-induced stable beryllium peroxide

S Zhang, F Li, H Xu, G Yang - Inorganic Chemistry, 2017 - ACS Publications
Beryllium oxides, at ambient pressure, have been extensively studied due to their unique
chemical bonds and applications. However, the long-desirable target beryllium peroxide …

Quantum defects in BeO layered materials

EO Wrasse, RJ Baierle - Computational Materials Science, 2024 - Elsevier
BeO is a large band gap semiconductor with remarkably electronic, thermal and optical
properties, being a potential material for nanodevices. In this work, using first principles …

Structure and thermodynamic properties of BeO: Empirical corrections in the quasiharmonic approximation

F Luo, Y Cheng, LC Cai, XR Chen - Journal of Applied Physics, 2013 - pubs.aip.org
The equilibrium lattice parameters, bulk modulus, and phase transition of BeO are
investigated by using the density functional theory with the Perdew-Burke-Ernzerhof (PBE) …

Atomic engineering of metastable BeO6 octahedra in a rocksalt framework

WC Lee, S Kim, ES Larsen, JH Choi, SH Baek… - Applied Surface …, 2020 - Elsevier
An atomic structure is widely recognized as the key that determines the physical properties
of a material. A critical challenge to engineer the atomic structure is that many useful crystals …