Speaker: Dr. Dibya Prakash Rai, Beijing Computational Science Research Center

Abstract: Based on density functional theory (DFT) the electronic properties of F_2+x V_1-xAl Heusler alloy (HA) has been studied within generalized gradient approximation (GGA), modified Becke Johnson (mBJ) potential and local spin density approximation with Coulomb repulsion (LSDA+U). The optical properties were also calculated and compared with the experimental results. In our studies the band gap within GGA is underestimated whereas mBJ result is in qualitative agreement with the experimental one. The compound is found to be non-magnetic semimetal (x=0.00). The density of states (0.125 ≤ x ≤ 0.250) reveal that the compound is half metal with Fe d-eg states around the Fermi energy (E_F) in the majority channel whereas a well developed gap in the minority spin channel. The parent compound is nonmagnetic but with Fe impurities on V sites, shows ferromagnetic character, the impurity Fe behave as a local moment. The compound above x=0.300 is a pure metal.

Date&Time: December 6, 2013 (Friday), 14:30–15:30
Location: 606 Conference Room