Ab Initio Calculations of New Full Heusler Alloys Rh2ZrX (X = Al, Ga, In, Si, Ge, Sn)

Magnetic, Electronic, Mechanic, Anisotropic Elastic and Vibrational Properties of Antiferromagnetic Ru2TGa (T = Cr, Mn, and Co) Heusler Alloys

“…Spin-polarized electronic band structures along the high symmetry directions of Ru 2 TGa (T = Cr, Mn, and Co) Heusler alloys for spin-up (majorityspin) and spin-down (minority-spin) states are illustrated in Fig. 3a, b 49 The lowest valence bands in the energy region that are lower than À 6 eV in both the majority and minority spin states mainly come from the electrons of 4s orbitals of the Ga atom and the electrons of 5p orbitals of the Ru atoms for all alloys. The low-energy part around À 6 eV and 0 eV in both spin states predominantly comes from the electrons of 4d orbitals of the Ru atom and the electrons of the 3d orbitals of the T (Cr, Mn, and Co) atom.…”

First‐Principles Study of the Structural, Phase‐Stability, Electronic, Magnetic, and Elastic Properties of Heusler Alloys VXRh2 (X=Si, Ge, and Sn)

“…[ 10 ] For gadolinium‐based regenerators used in magnetic refrigerators, alloys were developed as a suitable alternative. [ 11 ] Most of these alloys fall into one of two types: [ 12 ] full Heusler alloys [ 13 ] with a stoichiometric composition X 2 YZ and half‐Heusler alloys [ 14 ] with chemical formula XYZ, where Z is an element of group III, IV, or V and X and Y are elements of transition metals. The alloys are known as having the regular cubic structure of Heusler alloys with space group Fm3m [ 15 ] if X has an atomic number larger than Y according to the period table Z(X) > Z(Y), or else they are known as having the inverse cubic structure of Heusler with space group F43m (N 216).…”