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Structural, mechanical, dynamical and electronic properties and high-pressure behavior of Mo2GeC: A first-principles study

Dajian Huang,Ruizhi Qiu,Chuan Mo,Tao Fa

Computational Materials Science（2017）

Cited 5|Views4
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Abstract
•More compressible along the a direction than along the c direction.•Mo2GeC is dynamically stable in the pressure ranged from 0 to 50GPa.•Existence of the covalent MoC bonds in the whole pressure range examined.
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Key words
Mo2GeC,Pressure,First-principles calculations
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