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

Structural, Thermoelectric, Electronic, and Magnetic Properties of Pristine Intermetallic Rare-Earth-Based XMn2Si2 (X=Dy, Er) Compounds

“…Curiously, the XMn 2 Si 2 compounds essentially non-symmetric appearance in their multiple states (X-f, Mn-d, and Si-p) spectra by both channels, which reside in valence and conduction bands, contradicts the stoner argument's. 4,7,12,16 Magnetic properties.-Spin polarized computations using the PBE-GGA and GGA+U potentials are used to examine the magnetic properties of XMn 2 Si 2 (X=Dy, Er) compounds. The Table II provides an overview of the individual (Dy/Er, Mn, and Si) and interstitial magnetic moments, (total for each cell m c ) magnetic moments of the rare-Earth based compounds under consideration.…”

“…The application of the spin-polarized (GGA+U) technique, 53 which also incorporates an on-site Coulomb repulsion, is the only possible way to further increase the clarity of presentation of d/f localized electrons. We have used U eff = 7 eV 9,12 for the XMn 2 Si 2 compounds in order to treat only the d and f states. Moreover, spherical harmonics were organized together with aid of two steps to implement, i.e., (E-D) electronic-densities and probably potential.…”

“…6,7 Usually, the magnetoresistance is metallic thin films, which are able to vary the resistivity in relation to the external field. [8][9][10][11][12][13][14] The G-MR are diverse applications like spin values, spin filter, are also a key role in the major magnetic field sensor. 15,16 Many symmetries of intermetallic phases (Zintl) are found and are more important for the material magnetic properties, which are a highly valuable phase for the single-molecule magnetics and read head.…”

“…However, these are employed in previous research to examine different physical aspects of intermetallic (zintl phase) compounds. [7][8][9][10]12,14,16 Recent years have seen a lot of research interest in the ternary intermetallic compounds with the stoichiometric ratio of 1:2:2 and a formula with representation RT 2 X 2 where (R)-rare Earths, (T)-transition metals and (X)-p block elements, respectively. 18 Due to the presence of wide range of intriguing physical features, including superconductivity, effect of heavy fermion, intermediate valence, magnetic complex structures along with several transitions, and so on.…”

GGA and GGA + U Study of ThMn2Si2 and ThMn2Ge2 Compounds in a Body-Centered Tetragonal Ferromagnetic Phase

“…The biggest vector (Gmax) in the charge density’s Fourier expansion has a magnitude of 12 atom units (a.u.) −1 [ 28 , 29 , 30 , 31 ]. We employed energy convergence with the value 0.0001 Ry and charge convergence with the value 0.001 e for the self-consistency cycle.…”