Details

Autor(en) / Beteiligte

• Zada, Zeshan
• Ullah, Hayat
• Zada, Rifaqat
• Khan, Abdul Ahad
• Mahmood, Asif
• Ramay, Shahid M.

Titel

Electronic band profiles, magnetic stability, antiferromagnetic spins ordering and thermodynamics properties of novel antiferromagnet CaCr2Sb2

Ist Teil von

• European physical journal plus, 2021-04, Vol.136 (4), p.371, Article 371

Ort / Verlag

Berlin/Heidelberg: Springer Berlin Heidelberg

Erscheinungsjahr

2021

Quelle

Alma/SFX Local Collection

Beschreibungen/Notizen

• We have analyzed the magnetic stability; antiferromagnetic spin ordering; electronic, magnetic and thermodynamic properties of CaCr 2 Sb 2 compound using the framework of density functional theory (DFT) with full-potential augmented-plane wave (FP-APW) method within the generalized gradient (PBE-GGA, Tran-Blaha modifies GGA) plus Hubbard potential U (GGA +  U ) functional as exchange correlation potentials. We have clearly specified that the antiferromagnetic state is most favorable for CaCr 2 Sb 2 as compared to other configurations at their structural relaxed lattice parameters. In antiferromagnetic ( AFM ) spin configuration, a Cr atom is shown to be in an impressive state of CaCr 2 Sb 2 compound. Based on its band structures and density of state (DOS), CaCr 2 Sb 2 has a metallic character in paramagnetic ( PM ) and antiferromagnetic phase (AFM ). From projected densities of states, it is considered that the primarily bonding is achieved throughout hybridization of Cr (3 d) with Sb ( p ) states. Moreover, pressure and temperature contingent thermodynamic parameters are calculated in the range of 0 to 1000 K and 0 to 18 GPa for temperature and pressure, respectively, with a step range of 3 GPa, respectively. The total magnetic moment of CaCr 2 Sb 2 is confirmed to be 0.00008/4.07 μ B in the antiferromagnetic/ferromagnetic configuration respectively using GGA +  U where its major contribution originates from Cr atoms.