Tag: ab-initio calculations

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An ab-initio Study of the Electronic and Physical Properties of RRhAl (R = La, Y)

The TBLMTO technique was used to acquire the electrical and physical characteristics of intermetallic compounds such as LaRhAl in the orthorhombic Pd2 (Mn, Pd)Ge2 type structure and YRhAl in the orthorhombic TiNiSi type structure under decreased volume pressure. These compounds’ equilibrium lattice parameters and bulk modulus are determined and compared to the literature. For equilibrium…
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May 21, 2022 0

Study on the Effect of Partial Ti Substitution at Zn Sites on the Structural, Electronic, and Magnetic Properties of Zn3P2

We studied the structural, electrical, and magnetic characteristics of the Ti-substituted Zn3P2 molecule using ab-initio calculations based on density functional theory. The study considers one/two Ti atom replacements in the unit cell of Zn3P2, which contains eight molecules per formula unit (40 atoms). The ferromagnetic phase is preferred for the single Ti atom substitution, according…
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October 16, 2021 0