52 citations · 151 across the 12 of their papers we have counts for
12 papers
Temperature dependence of electronic conductivity from ab initio thermal simulation
Ridwan Hussein, Chinonso Ugwumadu, Kishor Nepal +3
We present a temperature-dependent extension of the approximate electronic conductivity formula of Hindley and Mott that leverages time-averaged fluctuations of the electronic dens…
Electronic and thermal properties of the phase-change memory material, Ge2Sb2Te5, and results from spatially resolved transport calculations
Kishor Nepal, Aashish Gautam, Ridwan Hussein +4
We report new insights into the electronic, structural, and transport (heat and charge) properties of the phase-change memory material Ge2Sb2Te5. Using realistic structural models…
Electronic conduction in copper-graphene composites with functional impurities
Kishor Nepal, Ridwan Hussein, Yahya Al-Majali +1
Coal-derived graphene-like material and its addition to FCC copper are investigated using ab initio plane wave density functional theory (DFT). We explore ring disorder in the sp2…
New models of clean and hydrogenated amorphous silicon surfaces
Kishor Nepal, Aashish Gautam, Chinonso Ugwumadu +1
We present new atomistic models of amorphous silicon (a-Si) and hydrogenated amorphous silicon (a-Si:H) surfaces. The a-Si model included 4096 atoms and was obtained using local or…
Site-projected Thermal Conductivity: Application to defects, interfaces, and homogeneously disordered materials
A. Gautam, Y. G. Lee, C. Ugwumadu +3
With the rapid advance of high-performance computing and electronic technologies, understanding thermal conductivity in materials has become increasingly important. This study pres…
Physical origin of enhanced electrical conduction in aluminum-graphene composites
K. Nepal, C. Ugwumadu, K. N. Subedi +2
The electronic and transport properties of aluminum-graphene composite materials were investigated using ab initio plane wave density functional theory. The interfacial structure i…
Electronic Conductivity in Metal-Graphene Composites: The Role of Disordered Carbon Structures, Defects, and Impurities
K. Nepal, C. Ugwumadu, A. Gautam +2
This paper explores the transport properties of aluminum-carbon composite material via ab initio methods. Interfacial and electronic dynamics of the aluminum-graphene interface str…
Computer Simulation of Carbonization and Graphitization of Coal
C. Ugwumadu, R. Olson, N. L. Smith +4
This study describes computer simulations of carbonization and graphite formation, including the effects of hydrogen, nitrogen, oxygen, and sulfur. We introduce a novel technique t…
Electronic transport in copper-graphene composites
K. N. Subedi, K. Nepal, C. Ugwumadu +2
We investigate the electronic transport properties of copper-graphene composites using a density-functional framework. Conduction in composites by varying the interface distance of…
Atomistic Nature of Amorphous Graphite
C. Ugwumadu, K. Nepal, R. Thapa +1
This paper focuses on the structural, electronic, and vibrational features of amorphous graphite [R. Thapa , Phys. Rev. Lett. 128, 236402 (2022)]. The structure o…
Simulation of multi-shell fullerenes using Machine-Learning Gaussian Approximation Potential
C. Ugwumadu, K. Nepal, R. Thapa +4
Multi-shell fullerenes "buckyonions" were simulated, starting from initially random configurations, using a density-functional-theory (DFT)-trained machine-learning carbon potentia…
Ab initio simulation of amorphous graphite
Rajendra Thapa, Chinonso Ugwumadu, Kishor Nepal +2
A disorder-order transition from amorphous carbon (aC) to layered amorphous graphene (LAG) has been predicted using ab-initio methods. Amorphous carbon at densities close to the gr…