元素替代对LaO0.5F0.5Bi(Se1.pdfVIP

Advances in Condensed Matter Physics 凝聚态物理学进展, 2015, 4(3), 93-101 Published Online August 2015 in Hans. /journal/cmp /10.12677/cmp.2015.43011 The Effects of Element Substitution on the Crystal Lattice and Electronic Structure of LaO F Bi(Se S ) Superconductor 0.5 0.5 1−x x 2 1 1 2 1* Mengjun Wei , Nina Wang , Zengtao Lv , Hongyan Lu 1 School of Physics and Electronic Information, Huaibei Normal University, Huaibei Anhui 2 School of Physical Science and Information Engineering, Liaocheng University, Liaocheng Shandong * Email: luhongyan2006@ th th th Received: Oct. 6 , 2015; accepted: Oct. 20 , 2015; published: Oct. 26 , 2015 Copyright © 2015 by authors and Hans Publishers Inc. This work is licensed under the Creative Commons Attribution International License (CC BY). /licenses/by/4.0/ Abstract Based on first-principle calculations, this work investigates the effects of element substitu- tion on the crystal lattice and electronic structure of the newly discovered BiSe2-based su- perconductor LaO F Bi(Se S ) . With the increase of S doping level, it is found that the lat- 0.5 0.5 1−x x 2 tice parameters a, c, and the unit-cell volume V gradually decrease. For the electronic struc- ture of LaO F BiSe and LaO F BiS , they both have multi-band structure, and show quasi 0.5 0.5 2 0.5 0.5 2 two-dimensional Fermi surface (FS). The density of states (DOS) at the FS mainly comes