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Volumn 81, Issue 5, 2010, Pages

High-pressure phase transitions in NiAs-type compounds from first-principles calculations

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EID: 77954789025     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.81.052101     Document Type: Article
Times cited : (14)

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    • We use the plane-wave kinetic energy cutoff of 110 and 90 eV for semiconductors (BeS, BeSe, and BaO) and metals (AlAs, AlP), respectively. The k -points sampling, according to Monkhorst-Pack method, are 8×8×8 and 10×5×5 for NiAs and orthorhombic phases, respectively. MP 4×4×4 and 5×3×3q meshes are used in the interpolation of phonon bands for the NiAs and MnP type structures, respectively.
    • We use the plane-wave kinetic energy cutoff of 110 and 90 eV for semiconductors (BeS, BeSe, and BaO) and metals (AlAs, AlP), respectively. The k -points sampling, according to Monkhorst-Pack method, are 8 × 8 × 8 and 10 × 5 × 5 for NiAs and orthorhombic phases, respectively. MP 4 × 4 × 4 and 5 × 3 × 3 q meshes are used in the interpolation of phonon bands for the NiAs and MnP type structures, respectively.


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