TY - JOUR
T1 - First-principles study of high-pressure alumina polymorphs
AU - Duan, Wenhui
AU - Wentzcovitch, Renata M
AU - Thomson, Kendall T.
PY - 1998
Y1 - 1998
N2 - We investigate by first principles the structural properties and relative stability of six alumina polymorphs, namely: corundum, (Formula presented) (II), (Formula presented) perovskite, (Formula presented)-perovskite, (Formula presented)-type rare-earth sesquioxide, and (Formula presented)-type rare-earth sesquioxide. The compressive behavior and pressure-induced changes in the local environment of different aluminum sites are investigated in detail for corundum, (Formula presented) (II) and the perovskite phases, which are the predicted stable phases within the pressure range of 0-450 GPa. This information is crucial for understanding the electronic states of a (Formula presented) color center in alumina (ruby) and the resulting intra-(Formula presented) transitions, i.e., the ruby fluorescence. Implications of these pressure-induced phase transitions in (Formula presented) to the ruby fluorescence pressure scale are discussed.
AB - We investigate by first principles the structural properties and relative stability of six alumina polymorphs, namely: corundum, (Formula presented) (II), (Formula presented) perovskite, (Formula presented)-perovskite, (Formula presented)-type rare-earth sesquioxide, and (Formula presented)-type rare-earth sesquioxide. The compressive behavior and pressure-induced changes in the local environment of different aluminum sites are investigated in detail for corundum, (Formula presented) (II) and the perovskite phases, which are the predicted stable phases within the pressure range of 0-450 GPa. This information is crucial for understanding the electronic states of a (Formula presented) color center in alumina (ruby) and the resulting intra-(Formula presented) transitions, i.e., the ruby fluorescence. Implications of these pressure-induced phase transitions in (Formula presented) to the ruby fluorescence pressure scale are discussed.
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U2 - 10.1103/PhysRevB.57.10363
DO - 10.1103/PhysRevB.57.10363
M3 - Article
AN - SCOPUS:0000662818
SN - 1098-0121
VL - 57
SP - 10363
EP - 10369
JO - Physical Review B - Condensed Matter and Materials Physics
JF - Physical Review B - Condensed Matter and Materials Physics
IS - 17
ER -