Title :
Investigation of the PbMoO4 electronic structure formation using the software package “SCPPBAND”
Author :
Qasimov, Baba M.
Author_Institution :
Qafqaz Univ., Baku, Azerbaijan
Abstract :
The self consistent band structure of the PbMoO4 crystal, having sheelite-type complicated multi-atomic cell was calculated using the “ab initio” pseudopotential approach. Besides that the energetic structure of the MoO42-cluster was calculated using the self-consistent scattered wave method. The results of these calculations were used to investigate the role of the claster in formation of the electronic bands of the PbMoO4 crystal.
Keywords :
atomic structure; band structure; lead compounds; molybdenum compounds; software packages; PbMoO4; SCPPBAND; ab initio pseudopotential approach; electronic bands; electronic structure formation; energetic structure; self consistent band structure; self-consistent scattered wave method; sheelite-type complicated multiatomic cell; software package; Chemicals; Communications technology; Conferences; Crystals; Lead; Microscopy; Software packages;
Conference_Titel :
Application of Information and Communication Technologies (AICT), 2010 4th International Conference on
Conference_Location :
Tashkent
Print_ISBN :
978-1-4244-6903-1
Electronic_ISBN :
978-1-4244-6904-8
DOI :
10.1109/ICAICT.2010.5612009
