陈星秋
,
李海兰
,
丁学勇
,
赫冀成
,
P.Rogl
,
R.Podloucky
金属学报
采用第一原理方法,基于ultrasoft赝势、密度函数理论,从原子层面对纯γ Mn的顺磁、铁磁和反铁磁性状态下的电子、基态属性、相稳定和磁有序结构进行了研究.通过自旋极化分析讨论了纯γ-Mn这3种磁性状态的结构稳定性,发现在基态时,反铁磁性状态的γ-Mn结构最稳定,且Mn原子处于高自旋状态,其理论磁通量为2.41 μB/atom,这与实验结果吻合.通过局部状态密度(DOS),分析了它们的键和磁有序特性,发现主要是位于Fermi态附近的3d轨道电子对磁性起决定性的作用,其向上自旋和向下自旋的主峰分别处于Fermi能下面的键区和Fermi能上面的反键区.通过比较这3种磁性状态可知,反铁磁的γ-Mn存在显著的磁体积效果.
关键词:
γ-Mn
,
null
,
null
,
null
陈星秋
,
李海兰
,
丁学勇
,
赫冀成
,
P.Rogl
,
R.Podloucky
金属学报
doi:10.3321/j.issn:0412-1961.2002.12.005
采用第一原理方法,基于ultrasoft赝势、密度函数理论,从原子层面对纯γ Mn的顺磁、铁磁和反铁磁性状态下的电子、基态属性、相稳定和磁有序结构进行了研究.通过自旋极化分析讨论了纯γ-Mn这3种磁性状态的结构稳定性,发现在基态时,反铁磁性状态的γ-Mn结构最稳定,且Mn原子处于高自旋状态,其理论磁通量为2.41 μB/atom,这与实验结果吻合.通过局部状态密度(DOS),分析了它们的键和磁有序特性,发现主要是位于Fermi态附近的3d轨道电子对磁性起决定性的作用,其向上自旋和向下自旋的主峰分别处于Fermi能下面的键区和Fermi能上面的反键区.通过比较这3种磁性状态可知,反铁磁的γ-Mn存在显著的磁体积效果.
关键词:
γ-Mn
,
基态属性
,
电子结构
,
磁有序
Communications in Theoretical Physics
The unified theoretical calculation of thermal shifts (TS) of R-1 and R-2 lines and thermal broadenings (TB) of R, R' and B lines for ruby was carried out for the first time. The calculated results are in very good agreement with a great number of experimental data. Especially by using quantum theory and taking into account all the admixtures of wavefunctions within d(3) electronic configuration, all the Gamma M in electron-phonon interaction (EPI), the electronic energy spectrum and lattice-vibration Spectrum, the very important contributions to TS and TB from single-phonon direct process were theoretically calculated in detail. The microscopic essentials of various contributions are revealed, and the mistakes in previous work are remedied.
关键词:
diamond anvil cell;pressure measurement;spectroscopy;temperatures
Communications in Theoretical Physics
On the basis of the unified calculation of the thermal shifts of R-1 line, R-2 line and ground-state-splitting as well as the thermal broadenings of R, R' and B line-groups for ruby, by taking into account all the levels and admixtures of wavefunctions within d(3) electronic configuration and all the GammaM in electron-phonon interaction, the transition probabilities of direct and Raman processes have theoretically been calculated. The thermal broadenings, of R, R' and B line-groups have successfully been interpreted in terms of the direct and Raman processes of acoustic phonons. The theoretically predicted transition probabilities are in good agreement with the experimental ones.
关键词:
crystal fields;electron-phonon interaction;thermal broadening;transition probability;direct and Raman processes;shifts
Transactions of Nonferrous Metals Society of China
Phase equilibria of the R-Fe-Co pseudoternary system with R less than or equal to 33.3% ( mole fraction, R = Sm0.5Dy0.5) were determined in an isothermal section at 1073 K and a vertical section of RFe2-RCo2 by using OM, X-ray diffractometer, EP-MA DTA techniques. There are seven intermetallic phases: (Sm, Dy) (Fe, Co)(2), (Sm, Dy) (Fe, Co)(3), (Sm, Dy)(6) (Fe, Co)(23), (Sm, Dy)(2) (Fe, Co)(7), (Sm, Dy) (Fe, Co)(5), Th2Ni17-type and Th2Zn17-type (Sm, Dy)(2)(Fe, Co)(17). The (Sm, Dy)(6)(Fe, Co)(23) phase dissolves 36% Co(mole fraction) at 1073 K. However, the (Sm, Dy)(2)(Fe, Co)(7) phase in R-2(Fe1-xCox)(7) alloys dissolves about 19% Fe(mole fraction) at 1073 K.
关键词:
rare earth-iron-cobalt;phase diagram;structure;compounds;sm-co;magnetic-properties;binary-system;magnetostriction
YANG Jilian ZHANC Baisheng DINC Yongfan China Institute of Atomic Engergy
,
Beijing
,
ChinaYANG Yingchang ZHANG Xiaodong Peking University
,
Beijing
,
ChinaPAN Shuming General Research Institute for Non-Ferrous Metals
,
Beijing
,
China associate professor
,
P.O.Box 275
,
Branch No.30
,
Beijing 102413
,
China
金属学报(英文版)
The N occupying sites and magnetic structures in R_2Fe_(17)N_x(R=Y,Dy,Nd)are de- termined by neutron diffraction.The effects of the site occupation of N on magnetic properties are discussed primarily.
关键词:
neutron diffraction
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null
,
null
,
null
,
null
,
null