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

被引：6

作者：

Fuh, Huei-Ru ^{[1
]}

Weng, Ke-Chuan ^{[2
]}

Liu, Yun-Ping ^{[3
]}

Wang, Yin-Kuo ^{[3
,4
]}

机构：

[1] Natl Taiwan Univ, Grad Inst Appl Phys, Taipei 106, Taiwan

[2] Natl Taiwan Univ, Dept Phys, Taipei 106, Taiwan

[3] Natl Taiwan Normal Univ, Dept Phys, Taipei 106, Taiwan

[4] Natl Taiwan Normal Univ, Ctr Gen Educ, Taipei 106, Taiwan

来源：

SPIN | 2014年 / 4卷 / 01期

关键词：

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

D O I：

10.1142/S2010324714500015

中图分类号：

O59 [应用物理学];

学科分类号：

摘要：

This study investigate the electronic structure of double perovskite Pb2BB'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 (C-2(10)) BB' combinations in double perovskite Pb2BB'O-6 (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)) pi-binding. Besides including the on site Coulomb interaction, GGA+U calculation is also carried out and the HM property is ensured.

引用

页数：7

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