Point-ion versus density functional calculations of electric field gradients in ordered GaInP2

Abstract

Articles you may be interested in Calculation of electric-field gradients based on higher-order generalized Douglas-Kroll transformations

Ab Initio Calculation of 81Br Nuclear Quadrupole Resonance Transition Frequencies for Brominated Aromatics (Flame Retardants)

“…For both the double- and triple-ζ basis sets, polarization functions were added to bromine's basis set while the other atoms' basis sets remained unchanged. Mixed basis sets were chosen because the majority of the EFG is local , and some basis sets are not available for Br. Sadlej's pVTZ 47,48 basis set, which is available for Br, was not used due to convergence difficulties for these molecules.…”

A solid-state NMR and DFT study of compositional modulations in AlxGa1−xAs

“…It has been shown that a point charge model is not able to properly predict the EFG distributions in these type of systems. 49 A good model should rely on first-principles input data. We address the problem in two ways: first, we make ordered and randomized structural models using supercells, with the compositions x = 0.5 and x = 0.3125 and calculate their EFGs with DFT.…”

X-ray diffraction and excitation photoluminescence analysis of ordered GaInP

“…It has received a great deal of attention because it affects the electro-optical properties of the alloy and reveals interesting surface-controlled epitaxial growth processes. [1][2][3][4][5][6][7][8][9][10][11][12][13] Although many techniques, such as excitation photoluminescence ͑PLE͒, are well suited to measuring the effects of ordering on electro-optical properties, they can only estimate the degree of ordering in a sample by relying on theoretical calculations modeling the effects of ordering on the electronic band structure. 4,5 Recently, nuclear magnetic resonance spin echo measurements have been applied to the evaluation of the order parameter.…”

“…This technique of determining the order parameter, however, is also based on theoretical estimates, in this case of the EFG using the point-ion model or the local-density-functional formalism method. 6,7 A technique is therefore needed that directly determines the order parameter without relying on the results of electronic structure calculations.…”

“…CuPt ordering is the most commonly observed and studied ordering in ternary III-V alloys grown epitaxially on approximately ͓001͔ oriented substrates. [1][2][3][4][5][6][7][8][9][10][11][12][13] Only partial ordering has been achieved in these samples. In a III a -III b -V zincblende alloy with perfect ͓111͔ CuPt ordering, the III a and III b atoms occupy alternate ͑111͒ planes.…”