How to find lattice constant (Si/GaAs/any material) at finite temperature using CPMD

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Md. Jahid Hasan Sagor

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Jun 4, 2024, 3:25:56 PM6/4/24

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Hi Expert,

Would anyone please guide me stepwise how can I find lattice parameters of a material, for example: Si, GaAs, at a finite temperature using Car-Parrinello Molecular Dynamics (CPMD)?

Best

Md J Hasan

PhD student

Mechanical Engg

University of Maine

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