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First-principles study of structural, electronic and elastic properties of Nb4AlC3
MAX phases Ab initio Structural properties Electronic properties Elastic properties Pressure effect
2010/6/30
Using First-principles calculations, we have studied the structural, electronic and elastic properties of Nb4AlC3, a new compound belonging to the MAX phases. Geometrical optimization of the unit cell...
Structural and Elastic Properties of MgX (X=Se, Te) Semi Conducting Compounds under High Pressure
Alkaline earth chalcogenides phase transitions high-pressure
2010/4/9
In the present paper, we have investigated the high-pressure structural phase transition of magnesium chalcogenides using the three-body potential (TBP) model. Phase transition pressures are associate...