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Studies on the local structure and spin Hamiltonian parameters for V4+ in Na2O–PbO–Bi2O3–SiO2 glass ceramics
Magnetic Resonance in Chemistry ( IF 1.9 ) Pub Date : 2020-10-20 , DOI: 10.1002/mrc.5108 Yi‐Mei Fan 1 , Shao‐Yi Wu 1 , Ying‐Jie Luo 1 , Xu‐Sheng Liu 1 , Qin‐Sheng Zhu 1 , Xiao‐Yu Li 2
Magnetic Resonance in Chemistry ( IF 1.9 ) Pub Date : 2020-10-20 , DOI: 10.1002/mrc.5108 Yi‐Mei Fan 1 , Shao‐Yi Wu 1 , Ying‐Jie Luo 1 , Xu‐Sheng Liu 1 , Qin‐Sheng Zhu 1 , Xiao‐Yu Li 2
Affiliation
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The local structure, d–d transition band, and spin Hamiltonian parameters (SHPs) are theoretically studied for the V4+ probe in Na2O–PbO–Bi2O3–SiO2 (NPBS) glass ceramics containing V2O5 dopant with various concentration x (0 ≤ x ≤ 5 mol%) by using the perturbation formulas of the SHPs for tetragonally compressed octahedral 3d1 clusters. The first decreasing (or increasing) and then increasing (or decreasing) d–d transition band (= 10 Dq) and hyperfine structure constants A// and A⊥ (or g factors g// and g⊥) with x can be suitably simulated with the similarly varying Fourier type concentration functions of cubic field parameter Dq, covalence factor N, core polarization constant κ, and reduction factor H (or relative tetragonal compression ratio ρ), with the minima (or maxima) at the middle concentration x = 3 mol%, respectively. The above concentration variations of SHPs and the related quantities may originate from the modifications of local crystal field strength, tetragonal compression, and electron cloud distribution near the impurity V4+ with x, corresponding to the highest [V4+]/[V5+] ratio at 3 mol%. Present studies would be helpful to explore novel sodium lead bismuth silicate glass ceramics by modifying the concentration of V2O5 dopant.
中文翻译：
Na2O–PbO–Bi2O3–SiO2玻璃陶瓷中V4 +的局部结构和自旋哈密顿量参数的研究
理论上研究了含V 2 O 5的Na 2 O–PbO–Bi 2 O 3 –SiO 2（NPBS）玻璃陶瓷中V 4+探针的局部结构，d–d过渡带和自旋哈密顿参数（SHPs）。掺杂剂与各种浓度X（0≤ X ≤5摩尔％）使用的SHP的扰动公式四方晶压缩八面体的3d 1簇。首先减小（或增大）然后增大（或减小）d–d过渡带（= 10 D q）和超精细结构常数A //和A⊥（或克因素克//和克⊥）与X可与立方场参数的类似变化的傅立叶型浓度的功能被适当地仿真d q，共价因子Ñ，芯极化恒定κ，并且折减系数ħ（或相对于正方晶压缩比ρ），在中间浓度x处具有最小值（或最大值）分别为3摩尔％。SHP的上述浓度变化和相关量可能来自局部晶体场强度，四方压缩和杂质V 4+附近的电子云分布的变化，其中x对应于最高的[V 4+ ] / [V 5 3摩尔％的+ ]比率。当前的研究将有助于通过改变V 2 O 5掺杂剂的浓度来探索新型钠铅硅酸铋铋玻璃陶瓷。
更新日期：2020-10-20
中文翻译：
Na2O–PbO–Bi2O3–SiO2玻璃陶瓷中V4 +的局部结构和自旋哈密顿量参数的研究
理论上研究了含V 2 O 5的Na 2 O–PbO–Bi 2 O 3 –SiO 2（NPBS）玻璃陶瓷中V 4+探针的局部结构，d–d过渡带和自旋哈密顿参数（SHPs）。掺杂剂与各种浓度X（0≤ X ≤5摩尔％）使用的SHP的扰动公式四方晶压缩八面体的3d 1簇。首先减小（或增大）然后增大（或减小）d–d过渡带（= 10 D q）和超精细结构常数A //和A⊥（或克因素克//和克⊥）与X可与立方场参数的类似变化的傅立叶型浓度的功能被适当地仿真d q，共价因子Ñ，芯极化恒定κ，并且折减系数ħ（或相对于正方晶压缩比ρ），在中间浓度x处具有最小值（或最大值）分别为3摩尔％。SHP的上述浓度变化和相关量可能来自局部晶体场强度，四方压缩和杂质V 4+附近的电子云分布的变化，其中x对应于最高的[V 4+ ] / [V 5 3摩尔％的+ ]比率。当前的研究将有助于通过改变V 2 O 5掺杂剂的浓度来探索新型钠铅硅酸铋铋玻璃陶瓷。
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