12 citations · 18 across the 7 of their papers we have counts for
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Electronic and mechanical properties of Nitrogen doped (6,1) single walled carbon nanotube (SWCNT)from first-principles DFT and Molecular Dynamics approach
Y. T. Singh, P. K. Patra, D. P. Rai
In this paper, we have analysed the electronic and mechanical properties of Nitrogen(N) doped (6,1) SWCNTs based on first-principles and Molecular dynamic (MD) simulation. A schema…
Optoelectronic and Electronic properties of cubic bulk and 001 surface of CsPbBr3
H. Joshi, R. K. Thapa, Lalrinthara Pachuau +2
First Principles calculations are performed on the cubic bulk and its (001) surface of CsPbBr3 to reveal its electronic and optoelectronic properties. Various calculation schemes l…
DFT study of rare earth (Tm, Yb, Ce) doped ZnO: structural, optoelectronic and electrical properties
M. Khuili, N. Fazouan, H. Abou El Makarim +3
A comparative study of wurtzite ZnO doped by rare earth elements (Tm, Yb, Ce) have been investigated using density functional theory (DFT) based on the full-potential linearized au…
Induced Ferromagnetism in bilayer Hexagonal Boron Nitride (h-BN) on vacancy defects at B and N sites
B. Chettri, P. K. Patra, Tuan V. Vu +6
We investigated the electronic and optical properties of bilayer AB stacked Boron and Nitrogen vacancies in hexagonal Boron Nitride (h-BN) using density functional theory (DFT). Th…
Pursuit of thermoelectric properties in a novel Half Heusler compound: HfPtPb
Kulwinder Kaur, D. P. Rai, R. K. Thapa +1
We explore the structural, electronic, mechanical and thermoelectric properties of a new half Heusler compound, HfPtPb which is all metallic heavy element and has been recently bee…