Mechanical Properties of Tetragonal and Orthorhombic Phases of Quasi-One-Dimensional Antiferromagnet KCuF3
D. Leguta, U.D. Wdowikb
aNanotechnology Centre, VSB-Technical University of Ostrava, 17. listopadu 15, 708 33 Ostrava, Czech Republic
bInstitute of Technology, Pedagogical University, Podchorążych 2, 30-084 Kraków, Poland
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The density functional theory was used to calculate the elastic constants for the two tetragonal (a-type) and (d-type), and the orthorhombic structures of KCuF3. Based on the single elastic constants the polycrystalline mechanical properties such as bulk, shear, Young moduli and Poisson ratio using Reuss-Voigt-Hill averaging method were estimated. Furthermore, the sound transverse and longitudional velocities (along the a-axis and c-axis) were calculated and the Debye temperatures were determined for all three investigated phases.

DOI: 10.12693/APhysPolA.126.14
PACS numbers: 62.20.fk, 73.61.Ng, 62.20.de, 62.20.dj, 75.10.Pq