44 7460 854 031

All submissions of the EM system will be redirected to Online Manuscript Submission System. Authors are requested to submit articles directly to Online Manuscript Submission System of respective journal.


Investigation of Electronic Structure of Ceo2: First Principles Calculations

Author(s): Gagan Ahuja, Sonu Sharma and Gunjan Arora

In this paper, we present the first ever theoretical Compton profiles and electron momentum densities along with energy bands and density of states of rare earth oxide CeO2. We have employed the linear combination of atomic orbitals method to compute these electronic properties. For this, we have applied local density approximation, generalized gradient approximation and recently developed second order generalized gradient approximation within the frame work of density functional theory. The energy band gap of CeO2 is found to be in good agreement with the available data. Theoretical anisotropies in Compton profiles along [100], [110] and [111] directions are explained in terms of energy bands.

Share this       
Google Scholar citation report
Citations : 4955

International Journal of Chemical Sciences received 4955 citations as per Google Scholar report

Indexed In

  • Google Scholar
  • Open J Gate
  • China National Knowledge Infrastructure (CNKI)
  • Cosmos IF
  • Geneva Foundation for Medical Education and Research

Read More

Global Tech Summit
Yeni acilan ve cok kazancli olan Matadorbet guncel giris yapip uyelik gerceklestirebilirsiniz.