First principles calculation of Mössbauer isomer shift
نویسندگان
چکیده
منابع مشابه
DFT Approach to the Calculation of Mössbauer Isomer Shifts.
With the help of a recently suggested computational scheme [J. Chem. Phys. 2007, 127, 084101], Mössbauer isomer shifts are calculated within the context of density functional theory, for a series of iron containing compounds. The influence of the choice of a density functional and of the truncation of a basis set on the results of calculations is analyzed. It has been observed that the hybrid d...
متن کاملFirst-Principles Calculation of Transport Coefficients
We demonstrate the practical feasibility of calculating transport coefficients such as the viscosity of liquids completely from first principles using the Green-Kubo relations. Results presented for liquid aluminum are shown to have a statistical error of only ca. 5%. The importance of such calculations is illustrated by results for a liquid iron-sulfur alloy under Earth’s core conditions, whic...
متن کاملFirst-principles calculation of local atomic polarizabilities.
Common methods of determining atomic polarizabilities suffer from the inclusion of nonlocal effects such as charge polarization. A new method is described for determining fully ab initio atomic polarizabilities based on calculating the response of atomic multipoles to the local electrostatic potential. The localized atomic polarizabilities are then used to calculate induction energies that are ...
متن کاملFirst principles calculation of the shift current photovoltaic effect in ferroelectrics.
We calculate the bulk photovoltaic response of the ferroelectrics BaTiO(3) and PbTiO(3) from first principles by applying the "shift current" theory to the electronic structure from density functional theory. The first principles results for BaTiO(3) reproduce experimental photocurrent direction and magnitude as a function of light frequency, as well as the dependence of current on light polari...
متن کاملTheoretical 57Fe Mössbauer spectroscopy: isomer shifts of [Fe]-hydrogenase intermediates.
Mössbauer spectroscopy is an indispensable spectroscopic technique and analytical tool in iron coordination chemistry. The linear correlation between the electron density at the nucleus ("contact density") and experimental isomer shifts has been used to link calculated contact densities to experimental isomer shifts. Here we have investigated relativistic methods of systematically increasing so...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Coordination Chemistry Reviews
سال: 2009
ISSN: 0010-8545
DOI: 10.1016/j.ccr.2008.05.002