The electronic and magnetic properties with intrinsic defects in ZnO nanosheets: First-principles prediction

Autor:	Pei-ji Wang, Hang-xing Luan, Chang-wen Zhang, Fu-bao Zheng
Rok vydání:	2013
Předmět:	Materials science Nanostructure Condensed matter physics Magnetic moment Spin polarization Magnetism Vacancy defect Plane wave General Physics and Astronomy Coupling (piping) General Materials Science Nanosheet
Zdroj:	Current Applied Physics. 13:799-802
ISSN:	1567-1739
DOI:	10.1016/j.cap.2012.12.008
Popis:	Using full-potential linearized augmented plane wave (FLAPW) method, we investigated the effects of intrinsic vacancies on electronic and magnetic properties in graphene-like ZnO nanosheets. The results show that the oxygen vacancy ( V O ) has no influence on magnetism in ZnO nanosheet, whereas the Zn vacancy ( V Zn ) lead to spin polarization of the nanostructures with a total magnetic moment of 2.0μ B due to O-2 p and Zn-3 d hybridization. When the distance of two V Zn defects increases to 6.499 A, the system shows an intriguing half-metallic character with 100% spin-polarized carriers due to O(2 p )–Zn(3 d )–O(2 p ) coupling chain between two V Zn defects.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::1fb790683680f32fe14c46e349e9728c https://doi.org/10.1016/j.cap.2012.12.008 Zobrazit plný text záznamu Full Text from ScienceDirect