First-principles study of structural, electronic and magnetic properties of defected (monovacant) hexagonal boron nitride sheet
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Department of Physics
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