Study of Structural and Electronic Properties of Chromium and Molybdenum

Simple item page
dc.contributor.authorSharma, Amrit
dc.date.accessioned2022-07-22T10:30:34Z
dc.date.available2022-07-22T10:30:34Z
dc.date.issued2020-10
dc.description.abstractWe 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.en_US
dc.identifier.citationSharma, Amrit (2020).STUDY OF STRUCTURAL AND ELECTRONIC PROPERTIES OF CHROMIUM AND MOLYBDENUM.Chitwan:Department of Physics Birendra Multiple Campus.pp.xii,86en_US
dc.identifier.urihttps://hdl.handle.net/20.500.14540/12014
dc.language.isoenen_US
dc.publisherDepartment of Physics Birendra Multiple Campusen_US
dc.subjectPhysicsen_US
dc.subjectStructuralen_US
dc.subjectChromium and Molybdenumen_US
dc.subjectElectronic Propertiesen_US
dc.titleStudy of Structural and Electronic Properties of Chromium and Molybdenumen_US
dc.typeThesisen_US
local.academic.levelMastersen_US
local.institute.titleBirendra Multiple Campus, Bharatpuren_US
Files
Original bundle
Now showing 1 - 1 of 1
Thumbnail Image
Name:
Amrit Thesis converted.pdf
Size:
3.05 MB
Format:
Adobe Portable Document Format
Description:
STUDY OF STRUCTURAL AND ELECTRONIC PROPERTIES OF CHROMIUM AND MOLYBDENUM
Download
License bundle
Now showing 1 - 1 of 1
No Thumbnail Available
Name:
license.txt
Size:
1.71 KB
Format:
Item-specific license agreed upon to submission
Description:
Download
Collections
Physics