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Volumn 77, Issue 17, 2008, Pages

Amorphous HfO2 and Hf1-x Six O via a melt-and-quench scheme using ab initio molecular dynamics

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EID: 43449116069     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.77.172101     Document Type: Article
Times cited : (55)

References (31)
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    • The AIMD simulations were performed by using ultrasoft pseudopotentials (Ref.) and a GGA approximation for the exchange-correlation potential (Ref.), as implemented in the VASP code (Ref.). In order to generate an atomic structure of amorphous HfO2, we have used a 96 atom supercell (32 Hf and 64 O), obtained as a (2×2×2) expansion of the 12 atom monoclinic unit cell. The plane wave energy cutoff was 400 eV, and the Brillouin zone was sampled at the Γ point. During the simulations, the size of supercell was kept constant at the optimized bulk crystal value. The simulation started from the crystalline structure at room temperature, and the system was gradually heated during 1000 MD to 5500 K (time step of 3× 10-15s), and was then equilibrated at this average temperature (NVE ensemble) for 2000 MD steps, and subsequently cooled from 5500 K down to 300 K in 1000 MD steps, and equilibrated for another 500 MD steps
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