7187379870

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.

Abstract

Electronic structure study of double perovskite:Afirst principle approach

Author(s): Ashwani Kumar, D.P.Ojha

The full potential Linearized augmented plane wave (FLAPW) method is employed to study the ground state and crystal properties of In2MgTiO6. The electronic-energy band structure, site and angular-momentum decomposed density of states and charge-density contours of double perovskite In2MgTiO6 are calculated by the FLAPW method with the generalized-gradient approximation using density-functional theory. From the analysis of density of states, we conclude that there is hybridization of Ti-d state with the O-p state, which implies that the interaction between the atoms of these two is highly covalentwhich is consistentwith the calculation of electronic band structure aswell as charge density studies. The equilibrium values, bulk modulus, and its pressure derivative have been estimated through optimization of the crystal structure of this material.


Share this       
Google Scholar citation report
Citations : 468

Materials Science: An Indian Journal received 468 citations as per Google Scholar report

Indexed In

  • CASS
  • Google Scholar
  • Open J Gate
  • China National Knowledge Infrastructure (CNKI)
  • Cosmos IF
  • Directory of Research Journal Indexing (DRJI)
  • Secret Search Engine Labs
  • ICMJE

View More

Flyer