Mechanical Properties of the Quasi-One-Dimensional Antiferromagnet Cu(en)(H₂O)₂SO

The density functional theory was used to calculate elastic tensor for the quasi-one-dimensional antiferromagnetic compound Cu(en)(H₂O)₂SO₄, with en = C₂H N₂. The bulk, shear, Young moduli, Poisson ratio, and elastic anisotropy were determined for the polycrystalline Cu(en)(H₂O)₂SO₄ by employing the...

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Published inJournal of nanoscience and nanotechnology Vol. 19; no. 5; p. 3016
Main Authors Legut, Dominik, Sýkora, Rudolf, Wdowik, Urszula Danuta, Orendáěcová, Alžběeta
Format Journal Article
LanguageEnglish
Published United States 01.05.2019
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Summary:The density functional theory was used to calculate elastic tensor for the quasi-one-dimensional antiferromagnetic compound Cu(en)(H₂O)₂SO₄, with en = C₂H N₂. The bulk, shear, Young moduli, Poisson ratio, and elastic anisotropy were determined for the polycrystalline Cu(en)(H₂O)₂SO₄ by employing the Hill averaging of the single crystal elastic constants. They were compared to the respective quantities for other low-dimensional magnetic systems. The Cu(en)(H₂O)₂SO₄ compound is predicted to be soft and ductile. We have also estimated the Debye temperature for the Cu(en)(H₂O)₂SO₄ single crystal by using the sound velocities obtained from the calculated elastic constants.
ISSN:1533-4880
DOI:10.1166/jnn.2019.15858