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Type: Artigo de periódico
Title: First-principles Prediction Of A Metastable Crystalline Phase Of Ga With Cmcm Symmetry
Author: De Koning M.
Antonelli A.
Jara D.A.C.
Abstract: We report on evidence for the existence of an unknown metastable crystalline phase of gallium by the combination of classical molecular-dynamics (MD) simulations and density-functional theory (DFT) calculations. The MD simulations, based on a modified embedded-atom potential, reveal the unknown crystalline form through a first-order phase transition originating from the Cmca symmetric α-Ga phase under hydrostatic tension. Subsequently, the DFT calculations using two different generalized-gradient approximation functionals are employed to verify its stability and determine its electronic structure. The structure of the orthorhombic phase is described by symmetry group Cmcm and shows a dimer arrangement resembling the α-Ga phase. A first-order phase transition from α-Ga to the unknown phase is estimated to occur at -1.3 GPa. © 2009 The American Physical Society.
Rights: aberto
Identifier DOI: 10.1103/PhysRevB.80.045209
Date Issue: 2009
Appears in Collections:Unicamp - Artigos e Outros Documentos

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