Ab initio study of structural, electronic, magnetic and optical properties of Ti-doped ZnTe and CdTe

Monir M. E. A., Baltache H., Murtaza G., Khenata R., Bin Omran S., Ugur Ş., ...More

INTERNATIONAL JOURNAL OF MODERN PHYSICS B, vol.28, no.11, 2014 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 28 Issue: 11
  • Publication Date: 2014
  • Doi Number: 10.1142/s0217979214500805
  • Journal Name: INTERNATIONAL JOURNAL OF MODERN PHYSICS B
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Keywords: ZnTe, CdTe, band structure, magnetic moment, LSDA, HALF-METALLIC FERROMAGNETISM, THERMODYNAMIC PROPERTIES, MOLECULAR-DYNAMICS, SEMICONDUCTORS, WAVE
  • Gazi University Affiliated: Yes

Abstract

The full potential linearized augmented plane wave method within the framework of density functional theory (DFT) is employed to investigate the structural, magnetic, electronic and optical properties of Ti-doped ZnTe and CdTe in the zinc blende phase. In this approach the local spin density approximation (LSDA) is used for the exchangecorrelation (XC) potential. Results are provided for the lattice constant, bulk modulus, pressure derivative, magnetic moment, band structure, density of states and refractive indices. Our results are compared with other theoretical works and good agreement is shown.