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The detailed orbital-decomposed electronic structures of the tetragonal zirconia have been investigated by using the first-principles projector augmented wave (PAW) potential within the generalized gradient approximation (GGA) as well as taking into account the on-site Coulomb repulsive interaction (GGA + U). The deviation of the minimization energy from d(z) = 0 to d(z) = +/- 0.032 for experimental lattice constants (a = 3.605 angstrom and c = 5.180 angstrom) confirms the alternating displacement of the oxygen atoms, which causes half of the Zr-O bonds stronger and the other half weaker compared with the bonds in symmetric (d(z) = 0) zirconia. The distorted tetragonal environment of the eight oxygen anions around Zr site splits the five-fold degenerate d states of a free Zr atom into triply degenerate t(2g) (d(xy), d(yz) and d(zx)) states and doubly degenerate e(g)(d(z2) and d(x2-y2)) states. The additional covalent character upon Zr-O ionic bonds are resulted from the hybridization between the O(2s), O(2p) and Zr(5s), triply degenerate t(2g) (d(xy), d(yz) and d(zx)) states of Zr(4d). The O(2s) and O(2p) states are clearly separated and no hybrid bonding states are formed. (c) 2012 Elsevier B.V. All rights reserved.
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PHYSICA B-CONDENSED MATTER
ISSN: 0921-4526
Year: 2013
Volume: 411
Page: 126-130
1 . 2 7 6
JCR@2013
2 . 4 3 6
JCR@2020
ESI Discipline: PHYSICS;
ESI HC Threshold:180
JCR Journal Grade:3
CAS Journal Grade:4
Cited Count:
WoS CC Cited Count: 7
SCOPUS Cited Count:
ESI Highly Cited Papers on the List: 0 Unfold All
WanFang Cited Count:
Chinese Cited Count:
30 Days PV: 4
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