First principles calculations of hyperfine parameters on the Ca manganite with substitutional Cd-modeling of a PAC experiment
authors Goncalves, JN; Haas, H; Lopes, AML; Amaral, VS; Correia, JG
nationality International
journal JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS
author keywords Manganite; DFT; EFG; TDPAC; Hyperfine
keywords GRADIENT
abstract The APW + lo (augmented plane waves + local orbitals) method of density functional theory, as implemented in the Wien2k code, is applied to calculate the electric field gradient of manganites. We report the first principles calculations on CaMnO3, and modeling of a perturbed angular correlation experiment with implanted Cd-111m isotope. To model the experiment we additionally calculate in Ca1-xCdxMnO3, where we substitute Cd at the Ca site. Increasing Cd dilution is done with the use of supercells. We find that the experimental CaMnO3 low-temperature value V-zz approximate to 6 x 10(-21) V/m(2) is reproduced, whenoptimizinginternalparameters. The analysis of the EFG tensor at the Ca atoms, with different electric field gradients at inequivalent positions, reveals that the convergence of the calculations is obtained. (C) 2009 Elsevier B.V. All rights reserved.
publisher ELSEVIER SCIENCE BV
issn 0304-8853
year published 2010
volume 322
issue 9-12
beginning page 1170
ending page 1173
digital object identifier (doi) 10.1016/j.jmmm.2009.06.079
web of science category Materials Science, Multidisciplinary; Physics, Condensed Matter
subject category Materials Science; Physics
unique article identifier WOS:000275746100035
  ciceco authors
  impact metrics
journal analysis (jcr 2019):
journal impact factor 2.717
5 year journal impact factor 2.723
category normalized journal impact factor percentile 54.977
dimensions (citation analysis):
altmetrics (social interaction):



 


Sponsors

1suponsers_list_ciceco.jpg