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Journal of Ceramics
Table of Contents
Journal of Ceramics
/
2013
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Article
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Tab 1
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Research Article
The Lattice Compatibility Theory: Arguments for Recorded I-III-O
2
Ternary Oxide Ceramics Instability at Low Temperatures beside Ternary Telluride and Sulphide Ceramics
Table 1
Atomic orbital eigenvalues (in eV) for oxygen, sulfur, and tellurium.
Oxygen
Sulfur
Tellurium
Structure: [He] 2s
2
2p
4
Structure: [Ne] 3s
2
3p
4
Structure: [Kr] 4d
10
5s
2
5p
4
Orbital
LDA
ScRLD
Orbital
LDA
ScRLD
Orbital
LDA
ScRLD
1s
−18.7582
−18.7585
1s
−87.78993
−87.94937
4s
−5.57284
−6.00853
2s
−0.87136
−0.87246
2s
−7.69994
−7.737587
4p
−4.10008
−4.19056
2p
−0.33838
−0.33816
2p
−5.75125
−5.749477
4d
−1.60838
−1.53477
3s
−0.63091
−0.634502
5s
−0.52099
−0.56288
3p
−0.261676
−0.261260
5p
−0.22659
−0.22459