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

doi:10.1142/S2010324714500015

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^*

^*Corresponding author for this work

Graduate Institute of Mass Communication

Research output: Contribution to journal › Article › peer-review

4 Citations (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(t_2g)-O(2p)-B′(t_2g) Π-binding. Besides including the on site Coulomb interaction, GGA+U calculation is also carried out and the HM property is ensured.

Original language	English
Article number	1450001
Journal	SPIN
Volume	4
Issue number	1
DOIs	https://doi.org/10.1142/S2010324714500015
Publication status	Published - 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

Access to Document

10.1142/S2010324714500015

Cite this

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title = "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 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.",

keywords = "Half-metallic materials, double perovskites structure, first-principles density functional theory",

author = "Fuh, {Huei Ru} and Weng, {Ke Chuan} and Liu, {Yun Ping} and Wang, {Yin Kuo}",

note = "Publisher Copyright: {\textcopyright} 2014 World Scientific Publishing Company.",

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AU - Weng, Ke Chuan

AU - Liu, Yun Ping

AU - Wang, Yin Kuo

PY - 2014/3/1

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N2 - 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.

AB - 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.

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