102 citations · 312 across the 15 of their papers we have counts for
15 papers
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…
Optical absorption in disordered monolayer molybdenum disulfide
C. E. Ekuma, D. Gunlycke
We explore the combined impact of sulfur vacancies and electronic interactions on the optical properties of monolayer MoS. First, we present a generalized Anderson-Hubbard Hami…
Electronic structure and X-ray spectroscopy of CuMnAlGa
D. P. Rai, C. E. Ekuma, A. Boochani +2
We explore the electronic and related properties of CuMnAlGa with a first-principles, relativistic multiscattering Green function approach. We discuss our resul…