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Full-Text Articles in Condensed Matter Physics
Local Density Approximation Study Of Transition Andf-Electron Materials, Zhi Wei Lu
Local Density Approximation Study Of Transition Andf-Electron Materials, Zhi Wei Lu
Dissertations, Theses, and Masters Projects
The local density approximation (LDA) has been proved to be a powerful starting point for calculating electronic and structural properties for many real materials. We have studied the effects of particular forms of exchange-correlation potentials (the X{dollar}\alpha{dollar} and Hedin-Lundqvist form) upon the structural properties for the 3d Ti and 4d Zr using a highly accurate linearized augmented plane wave (LAPW) method. The calculated equilibrium volumes differ by 6-8% for these two forms (with X{dollar}\alpha{dollar} results in better agreement with experiment) with proportional differences in other structural properties, which we take to be an indication of the intrinsic reliability of the …
Nmr On Single Crystals Of Potassium Cyanogen Bromide (A Measurement Of The Orientational Probability Distribution Function Of The Negatively Charged Cyanogen Ion), Jeffrey Howard Walton
Nmr On Single Crystals Of Potassium Cyanogen Bromide (A Measurement Of The Orientational Probability Distribution Function Of The Negatively Charged Cyanogen Ion), Jeffrey Howard Walton
Dissertations, Theses, and Masters Projects
Single crystals of K(CN)$\sb{\rm x}$/(Br)$\sb{\rm 1-x}$ enriched in $\sp{15}$N have been studied by $\sp{15}$N NMR. Because of the anisotropic chemical shift, the NMR frequency spectrum of the orientational glass state reflects the distribution of cyanide orientations. By studying the spectrum at many orientations of each crystal, the orientational probability distribution function P($\Omega$) has been determined for x = 0.50 and for x = 0.20. The probability function is largest along the (100) directions, intermediate in the (110) directions, and nearly 0 along the (111) directions. The NMR determined P($\Omega$) is presented graphically and in terms of the Kubic Harmonic functions. …