Density‐functional theory for the solid alkali cyanides
نویسندگان
چکیده
منابع مشابه
Origin of NMR shielding in fluorides
In this work, we analyze in detail the relation between electronic structure and fluorine nuclear magnetic resonance (NMR) shielding in a series of solid state alkali fluorides (LiF, NaF, KF, RbF, and CsF). For that purpose, we use solid-state NMR calculations implemented in the density functional theory full potential WIEN2K code (APW+ lo). Both measurements and calculations show that the NMR ...
متن کامل1 6 M ar 2 00 1 Exchange - correlation kernels for excited states in solids
The performance of several common approximations for the exchange-correlation kernel within time-dependent density-functional theory is tested for elementary excitations in the homogeneous electron gas. Although the adiabatic local-density approximation gives a reasonably good account of the plasmon dispersion, systematic errors are pointed out and traced to the neglect of the wavevector depend...
متن کاملمحاسبه فشارو کشش سطحی در مرز مشترک جامد- مایع با استفاده از روش تابعی تارازونا
The weighted density functional theory proposed by Tarazona is applied to study the solid-liquid interface. In the last two decades the weighted density functional became a useful tool to consider the properties of inhomogeneous liquids. In this theory, the role of the size of molecules or the particles of which the matter is composed, was found to be important. In this resarch we study a har...
متن کاملTopological Analysis of Theoretical Charge Density of Alkali Metal Cations (LC, Na+, le)ICrown Ether (18e6) Complexes
The DO1(18c6)fi (MwLi. Na. K and I 8c6=18-crown-6) complexes have been chosen as the model systems toinvestigate the nature of chemical bonds between alkali metal cations and large mffitidentaie orgmnic ligands.The B3LYP/6-3I+G(d,p) level of calculation has been used for obtaining equilibrium geernetnes and p(r)functions (electron density distributions). By the aid of fundamental physical theor...
متن کاملDensity and Polarization Profiles of Dipolar Hard Ellipsoids Confined between Hard Walls: A Density Functional Theory Approach
The density and polarization profiles of the dipolar hard ellipsoids confined between hard walls are studied using the density functional theory (DFT). The Hyper-Netted Chain (HNC) approximation is used to write excess grand potential of the system with respect to the bulk value. The number density is expanded up to zero and first order in polarization to find the results. For the zero order in...
متن کامل