A Detailed Comparative Analysis of the Structural Stability and Electron-Phonon Properties of ZrO2: Mechanisms of Water Adsorption on t-ZrO2 (101) and t-YSZ (101) Surfaces
Dilshod D. Nematov,
Amondulloi S. Burhonzoda,
Kholmirzo T. Kholmurodov
et al.
Abstract:In this study, we considered the structural stability, electronic properties, and phonon dispersion of the cubic (c-ZrO2), tetragonal (t-ZrO2), and monoclinic (m-ZrO2) phases of ZrO2. We found that the monoclinic phase of zirconium dioxide is the most stable among the three phases in terms of total energy, lowest enthalpy, highest entropy, and other thermodynamic properties. The smallest negative modes were found for m-ZrO2. Our analysis of the electronic properties showed that during the m–t phase transformat… Show more
“…It is evident from previous studies that negative frequencies, which are less than 10 cm −1 , can be ignored. 59–63 Furthermore, the highest phonon mode of the 3D COT network is found to be around 2161 cm −1 at the centre ( Γ ) of the tetragonal Brillouin zone, which greatly exceeds the highest phonon mode frequency of graphite (≈1600 cm −1 ). These results clearly affirm the dynamical stability of the 3D COT network.…”
Topological semimetals (TSMs) with nodal flexible-surfaces currently garner paramount importance due to their exceptional electronic properties. However, nodal flat-surfaces and nodal spheres have only been observed in a few quantum...
“…It is evident from previous studies that negative frequencies, which are less than 10 cm −1 , can be ignored. 59–63 Furthermore, the highest phonon mode of the 3D COT network is found to be around 2161 cm −1 at the centre ( Γ ) of the tetragonal Brillouin zone, which greatly exceeds the highest phonon mode frequency of graphite (≈1600 cm −1 ). These results clearly affirm the dynamical stability of the 3D COT network.…”
Topological semimetals (TSMs) with nodal flexible-surfaces currently garner paramount importance due to their exceptional electronic properties. However, nodal flat-surfaces and nodal spheres have only been observed in a few quantum...
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