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W. Y. Ching,
Lizhi Ouyang,
Paul Rulis,
and Hongzhi Yao1
Department of Physics, University of Missouri-Kansas City, Kansas City, Missouri 64110, USA
Department of Physics and Mathematics, Tennessee State University, Nashville, Tennessee 37211, USA
Based on the most recently determined noncubic structure for
-Al2O3 by Menendez-Proupin and Gutierrez,
a comprehensive list of physical properties is investigated theoretically. These include lattice dynamics and
phonon spectra, elastic constants and bulk structural parameters, electronic structure and interatomic bonding,
optical properties, and x-ray absorption near-edge structure
XANES spectra. Compared to similar calcula-
tions of -Al2O3, we find a smaller lowest zone-center vibrational mode at 97.6 cm−1
, a lower heat capacity,
a smaller bulk modulus, and …