School of Physics, State Key Laboratory of Crystal Materials, Shandong University, Jinan, 250100, People's Republic of China.
Nanoscale. 2011 May;3(5):2301-6. doi: 10.1039/c1nr10167f. Epub 2011 Apr 15.
Recently, extensive experimental and theoretical studies on single layers of BN, GaN and graphene have stimulated enormous interest in exploring the properties of these sheets by decorating their surfaces. In the present work we discuss half-fluorinated single layers of BN, GaN and graphene, in the context of intercoupling between strain and magnetic property. First-principles calculations reveal that the energy difference between ferromagnetic and antiferromagnetic couplings increases significantly with strain increasing for half-fluorinated BN, GaN and graphene sheets. More surprisingly, the half-fluorinated BN and GaN sheets exhibit intriguing magnetic transitions between ferromagnetism and antiferromagnetism by applying strain, even giving rise to half-metal when the sheets are under compression of 6%. It is found that the magnetic coupling as well as the strain-dependent magnetic transition behavior arise from the combined effects of both through-bond and p-p direct interactions. Our work offers a new avenue to facilitate the design of controllable and tunable spin devices.
最近，对 BN、GaN 和石墨烯单层的广泛实验和理论研究激发了人们极大的兴趣，通过对这些单层材料表面进行修饰来探索它们的性质。在本工作中，我们讨论了 BN、GaN 和石墨烯的半氟化单层材料，在应变和磁性之间的耦合关系的背景下。第一性原理计算表明，半氟化 BN、GaN 和石墨烯单层的铁磁和反铁磁耦合之间的能量差随着应变的增加而显著增加。更令人惊讶的是，通过施加应变，半氟化 BN 和 GaN 单层材料表现出有趣的铁磁和反铁磁之间的磁转变，甚至在受到 6%的压缩时会变成半金属。研究发现，磁耦合以及应变相关的磁转变行为源于通过键和 p-p 直接相互作用的综合影响。我们的工作为设计可控和可调谐自旋器件提供了新途径。
