Volume : VI, Issue : XII, December - 2017

Modeling of Electronic Properties of PbFX

M. Sharma, G. Ahmad, G. Arora

Abstract :

 In the present work we have studied the electronic properties of PbFX (X = Cl, Br and I) compounds by employing the first–principles methods in the density functional theory (DFT) framework. We report the energy bands, density of states and Mulliken’s populations of these matlockites using linear combination of atomic orbitals method as embodied CRYSTAL09 package, within various exchange and correlation operators of density functional theory (DFT) and also a posteriori hyidization of Hartree–Fock (HF) and the DFT so–called Becke’s three–parameter hyid functional (B3LYP). The band structure calculations show that these compounds are direct–gap semiconductor with valence band maximum and the conduction band minimum at the G point of irreducible Brillouin zone. 

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Article: Download PDF   DOI : 10.36106/ijsr  

Cite This Article:

M. Sharma, G. Ahmad, G. Arora, Modeling of Electronic Properties of PbFX, INTERNATIONAL JOURNAL OF SCIENTIFIC RESEARCH : Volume-6 | Issue-12 | December-2017

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