Abstract
Using the full Potential linearized augmented plane wave (FP-LAPW) method based on functional density theory (DFT) implemented in Wien2k code, structural, electronic and magnetic properties of intermetallic compounds Re3Pd2Sn2 (ReYb, Eu) are calculated. The local (spin) density approximation L(S)DA and L(S)DA + U are used in the exchange-correlation term to compute lattice parameters, bulk modulus and its first derivative. The Coulomb interaction constant U is obtained using constrained DFT method for both Yb and Eu ions. The hybrid functionals (HF) as a useful method for strongly correlated systems was used to calculate density of states (DOS) and magnetic properties. We find good agreement between calculated structural properties and experimental ones. The density of states DOS shows metallic behavior for both compounds. We find that the Eu3Pd2Sn2 compound is magnetically ordered, whereas the Yb3Pd2Sn2 compound is not.
Published Version
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