magnate
发表于 2025-3-30 09:23:51
Impurity-Vacancy Complexes in Si and Geave (PPW) and the all-electron Kohn—Korringa—Rostoker (KKR) methods. We find that all impurities of the 5sp and 6sp series prefer the split-vacancy configuration. For Cd and Sn we obtain good agreement of the calculated hyperfine parameters with experimental PAC and EPR data. Impurities of the 3sp a
Neolithic
发表于 2025-3-30 14:03:18
The Electric Field Gradient Produced by a Gaussian Charge Density Distributionhis charge density is displaced by . . along the .-axis. The system has cylindrical symmetry; hence it suffices to calculate . .(0). It turns out that . .(0) is always smaller than the value with the total charge shrunk into a point. For distances larger than about four times the Gaussian width . th
贫穷地活
发表于 2025-3-30 20:08:02
http://reply.papertrans.cn/43/4202/420188/420188_53.png
Phagocytes
发表于 2025-3-30 21:28:56
http://reply.papertrans.cn/43/4202/420188/420188_54.png
micronized
发表于 2025-3-31 00:50:52
Hyperfine Fields of Light Interstitial Impurities in Nie method. This method allows to deal with the impurity problem by solving the corresponding Dyson equation for the Green’s function. It also allows to account for lattice relaxations. For this purpose a new technique was developed that allows to handle in principle arbitrary lattice distortions. Cor
alcoholism
发表于 2025-3-31 08:17:35
FLAPW Study of the EFG Tensor at Cd Impurities in In2O3.O.. Calculations were performed with the FLAPW method that allows us to treat the electronic structure of the doped system and the atomic relaxations introduced by the impurities in the host in a fully self-consistent way. From our results for the EFG (in excellent agreement with the experiments),
潜伏期
发表于 2025-3-31 12:41:10
Are LCAO-MO Models Useful Estimators for Electric Field Gradients in Simple Molecules?s well as the triangular H. with variable bond distance and bond angle using the Amsterdam Density Functional (ADF) code with calculations based on a simple linear combination of hydrogen 1s-orbitals. In order to gain more insight into ADF — or other . — calculations it is rather useful to vary stru
Cantankerous
发表于 2025-3-31 16:11:10
The Electric Field Gradient of 111Ag in Macrocyclic Crown Thioetherseld gradients of the metal centres of the macrocyclic crown thioethers Ag(15S5), Ag(18S6-CH.OH), Ag(18S6)., Ag(19S6-OH) and Ag(20S6-OH). The density functional theory calculations have been performed with the Amsterdam Density Functional code ADF. A “fingerprint system”
convert
发表于 2025-3-31 17:50:07
Correlation between the EFG Values Measured at the Cd Impurity in a Group of Cu-based Delafossites a, Cr, Nd). We conclude that this trend reveals one of the most subtle details in electronic spectrum of the compounds: if impurity states are formed within or out of the band gap. In CuAlO. and CuFeO. the Cd EFG exhibits larger value than in CuCrO. and CuNdO., when Cd substitutes the Cu atom. This o
confide
发表于 2025-3-31 22:42:26
Electric Field Gradients of Fluorides Calculated by the Full Potential KKR Green’s Function Methoda-Kohn-Rostoker (KKR) Green’s function method in the framework of the density functional theory. While EFG calculation of these fluorides are rather difficult in the muffin-tin-potential model, due to its sensitivity to the muffin-tin radius, no difficulties arise in the present full potential treat