欢迎您！东篱公司
退出
-
申报数据库
-
立项数据库
-
成果数据库
-
项目获奖数据库
中文摘要：
基于密度泛函理论（DFT）结合投影缀加平面波（PAW）方法,运用广义梯度近似（GGA）,在考虑电子基态自旋阻挫非共线的磁性结构基础上,研究了具有六角钙钛矿结构HoMnO3材料的磁性、电子和能带结构,并解释了相关实验结果.结果表明：当考虑Mn3＋离子的电子自旋在平面内呈阻挫的三角非共线反铁磁（NAFM）排列时,六角HoMnO3的总能降低、能隙变大、磁矩增大、各原子的位置更接近于实验值,电子态密度（DOS）分布具有与X光吸收谱测量更为一致的结果.对非共线磁性结构计算得到的电子态密度和能带结构的分析发现,实验中观察到的1.7和2.3eV两个光学吸收峰都源于Mn3＋离子3d与平面内O（3,4）2p形成的杂化态与Mn3d3z2-r2之间的电子跃迁,而Ho5d空轨道与平面上的O（3,4）2p轨道之间在z方向的强烈杂化驱动HoMnO3产生垂直于平面方向的铁电极化.
英文摘要：
We investigated the magnetism,electronic and band structures of hexagonal HoMnO3 using density functional theory（DFT） within the generalized gradient approximation（GGA） and combined this with the projector augmented wave（PAW） method.The relative experimental results are explained using non-collinear magnetic structure calculations.The calculations show that the total energy of the unit cell decreases and the energy gap as well as magnetic moment of Mn3＋ increases.Each atom coordinate was close to the experimentally measured values and the electronic densities of states of the HoMnO3 qualitatively agreed with the results from X-ray absorption spectroscopy,when the noncollinear triangular antiferromagnetic configurations of the Mn3＋ ions in the ab plane were taken into account.According to the densities of states and band structure analysis,as calculated within the noncollinear magnetic structure,we found that the two experimentally determined optical absorption peaks near 1.7 and 2.3 eV were due to interband transitions between the oxygen states that hybridize strongly with different Mn orbitals and the Mn [3d3z2-r2] state.The strong orbital hybridization between Ho 5d and O（3,4） 2p in the plane drives the ferroelectric polarization of the HoMnO3 to the ab plane.
同期刊论文项目
同项目期刊论文
Plasmon Singularities from Metal Nanoparticles in Active Media: Influence of Particle Shape on the G
Surface-Enhanced Raman Scattering Dendritic Substrates Fabricated by Deposition of Gold and Silver o
Synthesis, self-assembly, and characterization of PEG-coated iron oxide nanoparticles as potential M
First-principles studies of the magnetic structure and exchange interactions in the frustrated multi
Effect of spin frustration and spin-orbit coupling on the ferroelectric polarization in multiferroic
Thickness and magnetic field dependence of ferroelectric properties in multiferroic BaTiO3-CoFe2O4 n
Temperature-Controlled Microwave Sintering of Li3V2(PO4)3 as Cathode Materials for Lithium Batteries
Efficient microwave hydrothermal synthesis of nanocrystalline orthorhombic LiMnO(2) cathodes for lit
Microwave Solid-state Synthesis and Electrochemical Properties of Carbon-free Li3V2(PO4)3 as Cathode
Crystal Structure and Electrochemical Performances of Proton-Substituted Li(2)MnO(3) and the Nanocom
Crystal Growth Behavior of LiFePO(4) in Microwave-Assisted Hydrothermal Condition: From Nanoparticle
The doping effect on the crystal structure and electrochemical properties of LiMn(x)M(1-x)PO(4) (M =
Fidelity susceptibility approach to quantum phase transitions in the XY spin chain with multisite in
The influence of magnetic anisotropy on magnetoelectric behavior in conical spin ordered multiferroi
Size-dependent structural preferences and magnetization enhancement in 0.5Bi(0.8)La(0.2)FeO(3)-0.5Pb
Characterization of oxygen vacancies and their migration in Ba-doped Pb(Zr0.52Ti0.48)O-3 ferroelectr
Competition between quantum fluctuations and antiferroelectric order in Ru-doped Sr0.8Ca0.2Ti1-xRuxO
Reversible resistance switching in La0.225Pr0.4Ca0.375MnO3: The Joule-heat-assisted phase transition
Exchange Bias Driven by the Dzyaloshinskii-Moriya Interaction and Ferroelectric Polarization at G-Ty
Magnetoelectric and electrical properties of WO3-doped (Ni0.8Zn0.1Cu0.1)Fe2O4/[Pb(Ni1/3Nb2/3)O-3-Pb(
Multiferroic domain structure in orthorhombic multiferroics of cycloidal spin order: Phase field sim
Ferroelectric and magnetoelectric behaviors of multiferroic BiFeO3 and piezoelectric-magnetostrictiv
Multi-step magnetization of the Ising model on a Shastry-Sutherland lattice: a Monte Carlo simulatio
Coexistence of two cycloid-phases in multiferroic RMnO3: Consequence of the next-nearest-neighbor sp
期刊信息
位置：