102 citations · 312 across the 15 of their papers we have counts for
8 papers · 1 filter
Mechanical properties of cubic boron nitride and diamond at dynamical pressure and temperature
Srihari M. Kastuar, Zhong-Li Liu, Sina Najmaei +1
We report the mechanical properties of cubic boron nitride (c-BN) and diamond under the combined impact of dynamical pressure and temperature, calculated using ab initio molecular…
Vacancy defects induced changes in the electronic and optical properties of NiO studied by spectroscopic ellipsometry and first-principles calculations
Kingsley O. Egbo, Chao Ping Liu, Chinedu E. Ekuma +1
Native defects in semiconductors play an important role in their optoelectronic properties. Nickel oxide (NiO) is one of the few wide-gap p-type oxide semiconductors and its conduc…
Investigating elastic constants across diverse strain-matrix sets
Zhong-Li Liu, Ya-Dong Wei, Xiao-Dong Xu +5
Elastic constants and mechanical properties play a pivotal role across multiple disciplines and engineering applications. We introduced the optimized high-efficient strain-matrix s…
Surface passivated and encapsulated ZnO atomic layer by high- ultrathin MgO layer
C. E. Ekuma, S. Najmaei, M. Dubey
Atomically transparent vertically aligned ZnO-based van der Waals material have been developed by surface passivation and encapsulation with atomic layers of MgO using materials by…
Comments on All-electron mixed basis GW calculations of TiO2 and ZnO crystals
Diola Bagayoko, Yacouba Issa Diakité, Chinedu E. Ekuma +1
These brief comments on the article in Phys. Rev. B 93, 155116 (2016), address an inadvertent misrepresentation of the capabilities of density functional theory (DFT) and of its lo…
Ab-Initio computations of electronic and transport properties of wurtzite aluminum nitride
Ifeanyi H. Nwigboji, John I. Ejembi, Yuriy Malozvosky +5
We report findings from several ab-initio, self-consistent calculations of electronic and transport properties of wurtzite aluminum nitride. Our calculations utilized a local densi…
First Principle Local Density Approximation Description of the Electronic Properties of Ferroelectric Sodium Nitrite
C. E. Ekuma, M. Jarrell, J. Moreno +4
The electronic structure of the ferroelectric crystal, NaNO, is studied by means of first-principles, local density calculations. Our ab-initio, non-relativistic calculations e…
Ab-initio Electronic and Structural Properties of Rutile Titanium Dioxide
C. E. Ekuma, D. Bagayoko
Ab-initio, self-consistent electronic energy bands of rutile TiO2 are reported within the local density functional approximation (LDA). Our first principle, non-relativistic and gr…