Lattice dynamics and electronic properties of Heusler alloys Li2AlX (X=Ga, In): A comparison study

Dogan E. K., Erden Gülebağlan S.

CHINESE JOURNAL OF CHEMICAL PHYSICS, cilt.34, sa.2, ss.173-178, 2021 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 34 Sayı: 2
  • Basım Tarihi: 2021
  • Doi Numarası: 10.1063/1674-0068/cjcp2008151
  • Dergi Adı: CHINESE JOURNAL OF CHEMICAL PHYSICS
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Chemical Abstracts Core, INSPEC
  • Sayfa Sayıları: ss.173-178
  • Anahtar Kelimeler: Li2AlGa, Li2AlIn, Heusler alloys, Electronic properties, Dynamic properties, CRYSTAL-STRUCTURE, SYSTEM, GE, AG, LI
  • Van Yüzüncü Yıl Üniversitesi Adresli: Evet

Özet

The lattice parameters, bulk modulus, first derivative of the bulk modulus, electronic band structures, phonon dispersion curves and phonon density of states calculations for Li2AlGa and Li2AlIn Heusler alloys are performed and compared in this study using density functional theory within the generalized gradient approximation. Computed lattice parameters display a good agreement with the literature. Obtained electronic band structures of both Heusler alloys show that they are in semi-metallic structure. Phonon dispersion curves and the phonon density of states graphs are also obtained in order to study the lattice dynamics of these Heusler alloys. It is noticed that Li2AlGa and Li2AlIn Heusler alloys are dynamically stable in the ground state.