First-principles study of structural, electronic and magnetic properties of defected (monovacant) hexagonal boron nitride sheet
dc.contributor.author | Khatri, Kisan | |
dc.date.accessioned | 2024-03-20T11:27:27Z | |
dc.date.available | 2024-03-20T11:27:27Z | |
dc.date.issued | 2021 | |
dc.description.abstract | The first-principles calculations based GGA functionals was implemented to study the structural, electronic and magnetic properties of pure and defected hexagonal boron nitride (h-BN) monolayer sheet using Quantum ESPRESSO (QE) package, 6.5 version. The pure h-BN is found to be non-magnetic insulator with band gap of 4.64 eV. The calculated values of formation energy reveals the structural stability of defected system. The formation energies for B and N vacant system are found to be 16.45 eV and 12.84 eV respectively which predicts that N vacant system is more preferable with lower formation energy. The defect on a system abruptly changes the electronic and magnetic properties of h-BN system. The 6.25 % B-vacancy and 6.25 % N-Vacancy defects are found to be half metallic ferromagnet with total magnetization of 2.74 /cell and magnetic semiconductor with total magnetization 1.00 B /cell respectively. B | en_US |
dc.identifier.uri | https://elibrary.tucl.edu.np/handle/20.500.14540/22165 | |
dc.language.iso | en_US | en_US |
dc.publisher | Department of Physics | en_US |
dc.subject | Magnetic properties | en_US |
dc.subject | Structural parameters | en_US |
dc.subject | Electronic properties | en_US |
dc.title | First-principles study of structural, electronic and magnetic properties of defected (monovacant) hexagonal boron nitride sheet | en_US |
dc.type | Thesis | en_US |
local.academic.level | Masters | en_US |
local.institute.title | Central Department of Physics | en_US |