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

Huei Ru Fuh, Ke Chuan Weng, Yun Ping Liu, Yin Kuo Wang

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    1 Citation (Scopus)

    Abstract

    This study investigate the electronic structure of double perovskite Pb2BB′O6 (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 (C210)BB′ combinations in double perovskite Pb2BB′O6 (of 3d transition metal atoms). There are five ferromagnetic (FM)-HM materials (Pb2ScCrO6, Pb2ScMnO6, Pb2TiVO6, Pb2TiCrO6 and Pb2CrMnO6) and one ferrimagnetic (FiM)-HM material (Pb2TiFeO6). 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.

    Original languageEnglish
    Article number1450001
    JournalSPIN
    Volume4
    Issue number1
    DOIs
    Publication statusPublished - 2014 Mar 1

    Keywords

    • Half-metallic materials
    • double perovskites structure
    • first-principles density functional theory

    ASJC Scopus subject areas

    • Electronic, Optical and Magnetic Materials
    • Atomic and Molecular Physics, and Optics
    • Electrical and Electronic Engineering

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