A new parallel-bias metadynamics variant with partitioned families and crystallographic symmetry exploitation constructs vacancy free energy surfaces without explicit vacancy coordinates or topology-governing parameters.
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Na doping on the Sn site in Na1+xSn2-xAs2 raises Tc to 2.1 K at x=0.4, with DFT indicating NaSn antisite defects are energetically favored.
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Metadynamics for Vacancy Dynamics in Crystals
A new parallel-bias metadynamics variant with partitioned families and crystallographic symmetry exploitation constructs vacancy free energy surfaces without explicit vacancy coordinates or topology-governing parameters.
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Enhanced superconductivity by Na doping in SnAs-based layered compound Na$_{1+x}$Sn$_{2-x}$As$_2$
Na doping on the Sn site in Na1+xSn2-xAs2 raises Tc to 2.1 K at x=0.4, with DFT indicating NaSn antisite defects are energetically favored.