THEORETICAL PREDICTION OF A NEW TYPE OF HALF-METALLIC MATERIALS IN DOUBLE DEROVSKITE Pb2BB′O6 (B, B′ = 3d TRANSITION METAL) VIA FIRST-PRINCIPLE CALCULATIONS

Abstract

This study investigate the electronic structure of double perovskite Pb 2BB′ O 6 (B, B′ = 3d transition metal atoms) with ab initio calculation. Density functional theory with generalized gradient approximation (GGA) is used to determine the physical proprieties of the materials. Six new half-metallic (HM) materials are found from 45 [Formula: see text] combinations in double perovskite Pb 2BB′ O 6 (of 3d transition metal atoms). There are five ferromagnetic (FM)-HM materials ( Pb 2 ScCrO 6, Pb 2 ScMnO 6, Pb 2 TiVO 6, Pb 2 TiCrO 6 and Pb 2 CrMnO 6) and one ferrimagnetic (FiM)-HM material ( Pb 2 TiFeO 6). The HM property of the materials are attributed to the double-exchange interaction mechanism through the B(t2g)- O (2p)-B′(t2g) π-binding. Besides including the on site Coulomb interaction, GGA+U calculation is also carried out and the HM property is ensured.