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Monte Carlo Simulation of NMR Line Shapes in Distorted Non‐Metallic Solids
Author(s) -
Baumhoer W.,
Thiemann J.,
Kanert O.
Publication year - 1976
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.2220730113
Subject(s) - monte carlo method , materials science , condensed matter physics , valence (chemistry) , quadrupole , crystallography , crystal (programming language) , metal , crystallographic defect , single crystal , lattice (music) , physics , chemistry , atomic physics , mathematics , statistics , computer science , programming language , quantum mechanics , acoustics , metallurgy
Abstract The Monte Carlo method is applied to calculate the quadrupole distortion of the shape of the NMR spin echo signal caused by randomly placed defects (point defects or dislocations) in a cubic lattice. Specific evaluations are carried out in the case of Na 23 Cl and Na 23 Br disturbed by Ca 2+ (valence effect), by Ag + (strain effect), and by a defined number of dislocations, respectively. The theoretical results are compared with XMR measurements on Na 23 Cl and Na 23 Br single crystals distorted by 0.01 at% Ca 2+ , 0.5 at% Ag + , 6 × 10 7 dislocations/cm 2 , and 1.8 × 10 8 dislocations/cm 2 , respectively. It is found that the calculations agree well with the experimental data in the case of doped crystals, whereas some deviations between measurements and theory exist if the crystal is strained by dislocations. These discrepancies may be explained by a non‐uniform distribution of the dislocations in the crystal.