@article{9f13ff443c1f49028270d724c05a7aac,
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 = "double perovskites structure, first-principles density functional theory, Half-metallic materials",
author = "Fuh, {Huei Ru} and Weng, {Ke Chuan} and Liu, {Yun Ping} and Wang, {Yin Kuo}",
note = "Funding Information: The authors gratefully acknowledge the support of the Computational Materials Research Focus Group (CMRFG), National Science Council, and National Center for High-performance Computing of Taiwan (NCHC) for the use of computer and facilities. Finally, Y. K. Wang would also like to thank Chun-Yen Chang for the ¯nancial support received from the Science Education Center. Funding Information: The authors gratefully acknowledge the support of the Computational Materials Research Focus Group (CMRFG), National Science Council, and National Center for High-performance Computing of Taiwan (NCHC) for the use of computer and facilities. Finally, Y. K. Wang would also like to thank Chun- Yen Chang for the financial support received from the Science Education Center. Publisher Copyright: {\textcopyright} 2014 World Scientific Publishing Company.",
year = "2014",
month = mar,
day = "1",
doi = "10.1142/S2010324714500015",
language = "English",
volume = "4",
journal = "SPIN",
issn = "2010-3247",
publisher = "World Scientific Publishing Co. Pte Ltd",
number = "1",
}