High-pressure phases of CaCO3: Crystal structure prediction and experiment - Oganov, Artem R.; Glass, Colin W.; Ono, Shigeaki (Earth and planetary science letters, 2006)
Keywords: ab initio; CaCO3 post-aragonite; crystal structure prediction; density functional theory; D″ layer; evolutionary algorithm; high pressure; MgCO3 post-magnesite; D″ layer; ab initio; crystal structure prediction; MgCO3 post-magnesite; density functional theory; CaCO3 post-aragonite; high pressure; evolutionary algorithm