• closedAccess   CaSO4 and its pressure-induced phase transitions. A density functional theory study 

      Gracia, Lourdes; Beltran, Armando; Errandonea, Daniel; Andres, Juan American Chemical Society (2012-02)
      Theoretical investigations concerning possible calcium sulfate, CaSO4, high-pressure polymorphs have been carried out. Total-energy calculations and geometry optimizations have been performed by using density functional ...