Journal
PHYSICAL REVIEW B
Volume 80, Issue 4, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.80.045209
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Funding
- FAPESP
- CNPq
- CAPES
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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 alpha-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 alpha-Ga phase. A first-order phase transition from alpha-Ga to the unknown phase is estimated to occur at -1.3 GPa.
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