4 years ago

Pressure-Induced Destabilization and Anomalous Lattice Distortion in TcO2

Pressure-Induced Destabilization and Anomalous Lattice Distortion in TcO2
Jian Zhou, Naihua Miao, Honglei Yang, Kangming Hu, Zhimei Sun, Bo Wu, Baisheng Sa
The phonon dispersions, lattice distortions, and elastic constants of TcO2 at external pressures up to 120 GPa were comprehensively studied using first-principles calculations. The lattice dynamic stability of TcO2 can be assessed by fitting the Γ−Z acoustical phonon branch. The pressure-induced lattice distortions in TcO2 have been unraveled, which leads to anomalous behaviors for the lattice constants, Tc−O bond lengths, and elastic constants at 10 and 20 GPa external pressures.

Publisher URL: http://dx.doi.org/10.1021/acs.inorgchem.7b01481

DOI: 10.1021/acs.inorgchem.7b01481

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