First principles study of structural, elastic, electronic and magnetic properties of Mn-doped AlY (Y=N, P, As) compounds

M. Sajjad, S. M. Alay-E-Abbas, H. X. Zhang, N. A. Noor, Y. Saeed, Imran Shakir, A. Shaukat

Research output: Journal PublicationArticlepeer-review

21 Citations (Scopus)

Abstract

We investigate zinc-blende phase Al0.75Mn0.25Y (Y=N, P, As) compounds using full-potential linear-augmented-plane wave plus local-orbital method. For computing structural and elastic properties the Generalized Gradient Approximation (GGA) has been used; whereas the electronic and magnetic properties are examined at the optimized GGA lattice parameters by employing modified Becke and Johnson local density approximation. All these compounds are found to be stable in ferromagnetic ordering in the zinc-blende structure which is supported by the computed elastic constants. The nature of electronic band structure are calculated and the nature of band gaps in the doped system is analyzed. The results are examined to identify exchange mechanism which is the main source of introducing ferromagnetism in the compounds under investigation. Spin charge density contour plots in the (1 1 0) plane and the evaluation of s-p and p-d exchange constants (N0α and N0β) are evaluated for understanding bonding and exchange splitting process, respectively.

Original languageEnglish
Pages (from-to)78-86
Number of pages9
JournalJournal of Magnetism and Magnetic Materials
Volume390
DOIs
Publication statusPublished - 15 Sept 2015
Externally publishedYes

Keywords

  • Elastic parameters
  • Exchange constants
  • FP-LAPW +lo
  • Half-metallic
  • Magnetic moments

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

Fingerprint

Dive into the research topics of 'First principles study of structural, elastic, electronic and magnetic properties of Mn-doped AlY (Y=N, P, As) compounds'. Together they form a unique fingerprint.

Cite this