STUDY OF STRUCTURAL AND ELECTRONIC PROPERTIES OF CHROMIUM AND MOLYBDENUM
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Department of Physics Birendra Multiple Campus
Abstract
We optimize lattice parameter and identify the nature and values of band gap of
Chromium and Molybdenum by using quantum espresso.This work includes the general
introduction on crystal structure and different models that work in the lattice constant and
lattice dynamic. We also briefly include various theoretical details such as Born-Oppenheimer
Approximation, Hartree-Fock Approximation, Density Functional Theory, Kohn-Sham
approach, Local Density approximation, Generalized Gradient Approximation, and pseudo-
potential. Finally, we discussed the fundamentals of Quantum Espresso computational
program with the result and discussion on electronic properties, kinetic energy cut-off, lattice
parameter, band gap, density of state and partial density of state of Chromium and Molybdenum.
We optimize lattice parameter and identify the nature and values of band gap of
Chromium and Molybdenum. Optimized value of the lattice parameter, kinetic energy (cut
off energy),K-point grid of Chromium is obtained as 5.4Bohr ,85Ry ,8×8×8 respectively. Similarly,Optimized value of the lattice parameter, kinetic energy (cut off energy),K-point grid of Molybdenum is obtained as 6.04 Bohr ,85Ry, 8×8×8 respectively. We used norm-conserving pseudo potentials; self consistent calculations employed Density Functional Theory (DFT) under Generalized Gradient Approximation (GGA) by using Quantum ESPRESSO package.
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Sharma, Amrit (2020).STUDY OF STRUCTURAL AND ELECTRONIC PROPERTIES OF CHROMIUM AND MOLYBDENUM.Chitwan:Department of Physics Birendra Multiple Campus.pp.xii,86