Pressure effect on elastic and lattice dynamic properties of beryllium selenide from first principles

Abstract

The lattice dynamic, elastic, and thermodynamic properties of BeSe were investigated with first principles calculations. The phase transition pressure from the zinc blende (B3) to the nickel arsenide (B8) structure of BeSe was determined. The elastic stability analysis suggests that the B3 structure BeSe is mechanically stable in the applied pressure range of 0-50 GPa. Our lattice dynamic calculations show that the B3 structure is lattice dynamically stable under high pressure. Within the quasiharmonic approximation, the thermodynamic properties including the constant volume heat capacity and constant pressure heat capacity are predicted.

Keywords

lattice dynamic / elastic properties / density functional theory

References

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