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First-principles simulation of high-pressure polymorphs in MgAl2O4

โœ Scribed by Shigeaki Ono; John P. Brodholt; G. David Price


Publisher
Springer-Verlag
Year
2008
Tongue
English
Weight
283 KB
Volume
35
Category
Article
ISSN
0342-1791

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The first-principle studies of the cryst
โœ Liang Zhang; Guang-Fu Ji; Feng Zhao; Chuan-Min Meng; Dong-Qing Wei ๐Ÿ“‚ Article ๐Ÿ“… 2011 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 322 KB

Magnesium aluminum spinel (MgAl 2 O 4 ) is a major constituent of the shallow upper mantle. It is of great geophysical importance to explore its physical properties under high pressure and temperature. The firstprinciple density functional theory (DFT) with the plane wave along with pseudopotential