By using the chemical bond theory of dielectric description, the chemical bond parameters of (Tl, Pb) - 1223 was calculated. The results show that the Sr-O, Tl-O, and Ca-O types of bond have higher ionic character an...By using the chemical bond theory of dielectric description, the chemical bond parameters of (Tl, Pb) - 1223 was calculated. The results show that the Sr-O, Tl-O, and Ca-O types of bond have higher ionic character and the Cu-O types of bond have more covalent character. Mssbauer isomer shifts of 57Fe and 119Sn doped in (Tl, Pb) -1223 were calculated by using the chemical environmental factor, he, defined by covalency and electronic polarizability. Four valence state tin and three valence iron sites were identified in 57Fe, and 119Sn doped (Tl, Pb) -1223 superconductor. We conclude that all of the Fe atoms substitute the Cu at square planar Cu (1) site, whereas Sn prefers to substitute the square pyramidal Cu (2) site.展开更多
Chemical bond properties of YBa 2Cu 3O 7 were studied by using the average ba nd-gap model. The calculated results show that the covalency of Cu(1)-O bond i s 0.406, and one of Cu(2)-O is 0.276. Mssbauer isomer shi...Chemical bond properties of YBa 2Cu 3O 7 were studied by using the average ba nd-gap model. The calculated results show that the covalency of Cu(1)-O bond i s 0.406, and one of Cu(2)-O is 0.276. Mssbauer isomer shifts of 57Fe in Y-123 were calculated by the chemical surrounding factor h v defined b y covalency and electronic polarizability. The charge-state and site of Fe were determined. The relation between the coupling constant of electron-phonon inte raction and covalency is employed to explain that the Cu(2)-O plane is more im portant than the Cu(1)-O chain on the superconductivity in the Y-123 compound s.展开更多
By using the chemical bond theory of dielectric description, the chemical bond parameters of (Hg, Pb) 1223 were calculated. The results show that the (Ba, Sr) O and Ca-O types of bond have higher ionic character, wh...By using the chemical bond theory of dielectric description, the chemical bond parameters of (Hg, Pb) 1223 were calculated. The results show that the (Ba, Sr) O and Ca-O types of bond have higher ionic character, while the Cu-O and (Hg, Pb) O types of bond have more covalent character. Mssbauer isomer shifts of 57 Fe and 119 Sn doped in (Hg, Pb) 1223 were calculated by using the chemical environmental factor, h e, defined by covalency and electronic polarizability. Four valence state tin and three valence iron sites were identified in 57 Fe and 119 Sn doped (Hg, Pb) 1223 superconductor. It can be concluded that all of the Fe atoms substitute the Cu at square planar Cu(1) site, whereas Sn prefers to substitute the square pyramidal Cu(2) site.展开更多
利用复杂晶体化学键的平均能带模型研究了LaMAl11O19(M =Mg ,Fe)晶体的化学键性质。结果表明 ,La O键只有 3%的共价性 ,4f1格位却具有很强的共价特征。晶体中各格位共价次序为 :La O <Al(5) O <Al(1) O <Al(4 ) O <Al(2 ...利用复杂晶体化学键的平均能带模型研究了LaMAl11O19(M =Mg ,Fe)晶体的化学键性质。结果表明 ,La O键只有 3%的共价性 ,4f1格位却具有很强的共价特征。晶体中各格位共价次序为 :La O <Al(5) O <Al(1) O <Al(4 ) O <Al(2 ) O <Al(3) O <M O。其中 2d格位和 4e格位具有强的各向异性特征。利用由共价性和极化率定义的化学环境因子h计算了LaFeAl11O19中57Fe的穆斯堡尔同质异能位移和LaMgAl11O19∶Eu中151Eu的同质异能位移 。展开更多
文摘By using the chemical bond theory of dielectric description, the chemical bond parameters of (Tl, Pb) - 1223 was calculated. The results show that the Sr-O, Tl-O, and Ca-O types of bond have higher ionic character and the Cu-O types of bond have more covalent character. Mssbauer isomer shifts of 57Fe and 119Sn doped in (Tl, Pb) -1223 were calculated by using the chemical environmental factor, he, defined by covalency and electronic polarizability. Four valence state tin and three valence iron sites were identified in 57Fe, and 119Sn doped (Tl, Pb) -1223 superconductor. We conclude that all of the Fe atoms substitute the Cu at square planar Cu (1) site, whereas Sn prefers to substitute the square pyramidal Cu (2) site.
文摘Chemical bond properties of YBa 2Cu 3O 7 were studied by using the average ba nd-gap model. The calculated results show that the covalency of Cu(1)-O bond i s 0.406, and one of Cu(2)-O is 0.276. Mssbauer isomer shifts of 57Fe in Y-123 were calculated by the chemical surrounding factor h v defined b y covalency and electronic polarizability. The charge-state and site of Fe were determined. The relation between the coupling constant of electron-phonon inte raction and covalency is employed to explain that the Cu(2)-O plane is more im portant than the Cu(1)-O chain on the superconductivity in the Y-123 compound s.
基金ProjectsupportedbytheNationalNaturalScienceFoundationofChina (No .2 98710 2 9)
文摘By using the chemical bond theory of dielectric description, the chemical bond parameters of (Hg, Pb) 1223 were calculated. The results show that the (Ba, Sr) O and Ca-O types of bond have higher ionic character, while the Cu-O and (Hg, Pb) O types of bond have more covalent character. Mssbauer isomer shifts of 57 Fe and 119 Sn doped in (Hg, Pb) 1223 were calculated by using the chemical environmental factor, h e, defined by covalency and electronic polarizability. Four valence state tin and three valence iron sites were identified in 57 Fe and 119 Sn doped (Hg, Pb) 1223 superconductor. It can be concluded that all of the Fe atoms substitute the Cu at square planar Cu(1) site, whereas Sn prefers to substitute the square pyramidal Cu(2) site.
文摘利用复杂晶体化学键的平均能带模型研究了LaMAl11O19(M =Mg ,Fe)晶体的化学键性质。结果表明 ,La O键只有 3%的共价性 ,4f1格位却具有很强的共价特征。晶体中各格位共价次序为 :La O <Al(5) O <Al(1) O <Al(4 ) O <Al(2 ) O <Al(3) O <M O。其中 2d格位和 4e格位具有强的各向异性特征。利用由共价性和极化率定义的化学环境因子h计算了LaFeAl11O19中57Fe的穆斯堡尔同质异能位移和LaMgAl11O19∶Eu中151Eu的同质异能位移 。
