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First principles study of band structure and density of states of rare earth oxytellurides R2O2Te (R=La, Ce, Pr and Nd)

ASIF MAHMOOD1, SHAHID M. RAMAY2, Y. SAEED3,*

Affiliation

  1. Department of Chemical Engineering, College of Engineering, King Saud University, P.O. Bo x 800, Riyadh 11421, Saudi Arabia
  2. Department of Physics and Astronomy, College of Science, King Saud University, P.O. Box 800, Riyadh 11421, Saudi Arabia
  3. Department of Physics, G. C. University Faisalabad, Allama Iqbal Road, Faisalabad, Punjab 38000, Pakistan

Abstract

The electronic structure calculations of the rare earth oxytellurides of formula Ln 2 O 2 Te have been investigated by using full potential linearized augmented plane method within Coulomb corrected local spin density approximation LSDA+U. The LSDA +U calculations yield first time the indirect gap semiconductors nature (E g1.82 eV) for all Ln 2 O 2 Te , while no experimental data available. The substantial covalent bonds between Ln and O and less covalent bond between Ln and Te coexist in the materials. These materials have potential application in magneto optoelectronic industr y..

Keywords

Density Functional Theory, LDA+U, Ferromagnetic, Band structure, Rare earth.

Citation

ASIF MAHMOOD, SHAHID M. RAMAY, Y. SAEED, First principles study of band structure and density of states of rare earth oxytellurides R2O2Te (R=La, Ce, Pr and Nd), Optoelectronics and Advanced Materials - Rapid Communications, 8, 7-8, July-August 2014, pp.724-726 (2014).

Submitted at: Feb. 25, 2014

Accepted at: July 10, 2014