Ab initio study on magnetism at GaN (100) and (101) surfaces |
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| Authors: | Feng Gao Jifan Hu Chuanlu Yang Yujun Zheng Hongwei Qin |
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| Institution: | 1. Department of Physics and State Key Laboratory for Crystal Materials, Shandong University, Jinan 250100, China;2. Department of Physics, Dezhou University, Dezhou 253000, China;3. Department of Physics and Electronic Engineering, Ludong University, Yantai 264025, China;1. Department of Physics, Yarmouk University, 21163-Irbid, Jordan;2. Department of Applied Physics, University of Sharjah, Sharjah, United Arab Emirates;1. Structures Institute, National University of Tucuman, Avenida Roca 1800, SM de Tucuman, Argentina;2. CONICET, Avenida Rivadavia 1917, Buenos Aires, Argentina;1. Department of Physics, Faculty of Science, Chulalongkorn University, Bangkok 10330, Thailand;2. ThEP Center, CHE, 328 Si-Ayuttaya Road, Bangkok 10400, Thailand;1. Laboratoire de Modélisation et Simulation en Sciences des Matériaux, Université Djillali Liabès de Sidi Bel-Abbès, Sidi Bel-Abbès 22000, Algeria;2. Faculty of Nature and Life Science, Hassiba Benbouali University of Chlef, 02000, Algeria;3. Physics Department, University of South Africa, Pretoria, P O Box 392, 0003, South Africa |
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| Abstract: | The magnetism of GaN (100) and (101) surfaces containing neutral intrinsic defects has been investigated using ab inito calculations. Ideal Ga-ended GaN (100) surfaces and (101) surfaces are nonmagnetic. After surface relaxation, an N-ended GaN (100) surface transforms to a Ga-end, which presents local magnetic moments being ferromagnetically coupled. Neutral gallium vacancies at the (100) surface bring about large magnetic moments, which are ferromagnetically coupled. The spin-polarization of 2p electrons of nitrogen atoms is responsible for the induced magnetic moments. Neutral nitrogen vacancies at the (101) surface induce a zero magnetic moment. Neutral gallium vacancies at the (101) surface might lead to an antiferromagnetic state. |
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