物理学报Issue(22)：227101-1-227101-8,8.DOI:10.7498/aps.62.227101
正交多铁性材料DyMnO3的磁性质研究
Magnetic properties of multiferroic material DyMnO3 in orthorhombic structure
摘要
Abstract
The lattice parameters, total energy, magnetism, density of states, and band structure in the multiferroic material DyMnO3 with orthorhombic structure are investigated by using different magnetic models, and the non-collinear magnetism and the collinear mag-netism are taken into account by using density functional theory combined with the projector augmented wave method via the software package of VASP. The generalized-gradient approximation (GGA) pseudo potential is used in the calculation, and the local spin density approximation+U method is also adopted to deal with the strong correlation effect of the 3d electrons. The results show that Mn ion in the AAFM magnetic model has the lowest energy and is the most stable, while the weak magnetism of the rare earth ion Dy can be neglected, and that the total energy and the magnetic moment of DyMnO3 in orthorhombic structure increase when the non-collinear magnetic structure of Mn ion is considered and that the DyMnO3 material is an indirect-gap insulator with an energy gap value of 0. 38 eV obtained from GGA or 1.36 eV from GGA+U , and the lattice distortion should be considered to be due to the hybridization between Mn-3d and O-2p electrons, which can be analyzed from the density of state.关键词
多铁性/反铁磁/密度泛函理论/非共线Key words
multiferroic/antiferromagnetism/density functional theory/non-collinear引用本文复制引用
王美娜,李英,王天兴,刘国栋..正交多铁性材料DyMnO3的磁性质研究[J].物理学报,2013,(22):227101-1-227101-8,8.基金项目
国家自然科学基金(批准号:11204064,51271071)和教育部新世纪创新人才支持计划(批准号:NCET-10-0126)资助的课题.*Project supported by the National Natural Science Foundation of China (Grant Nos.11204064,51271071) and the Ministry of Education Program for New Century Excellent Talents, China (Grant No. NCET-10-0126) （批准号:11204064,51271071）
