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• W1998064013 abstract "We describe, within an ab-initio approach, the stabilization of the tetragonal phase vs. the monoclinic one in Yttrium-doped Zirconia. The process is believed to be influenced from different mechanisms. Indeed we show that there is a delicate balance between the change in electrostatic and kinetic energy and exchange-correlation effects. In the tetragonal phase the perturbation induced by doping is better screened at the price of sacrificing correlation energy. Our work opens the opportunity to use the same approach to predict the tetragonal phase stabilization of materials like Zirconia or Hafnia, with different and less characterized dopants." @default.
• W1998064013 created "2016-06-24" @default.
• W1998064013 creator A5002416254 @default.
• W1998064013 creator A5043431986 @default.
• W1998064013 date "2011-12-27" @default.
• W1998064013 modified "2023-09-30" @default.
• W1998064013 title "Exchange-correlation effects in the monoclinic to tetragonal phase stabilization of yttrium-doped ZrO<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML display=inline><mml:msub><mml:mrow /><mml:mn>2</mml:mn></mml:msub></mml:math>: A first-principles approach" @default.
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• W1998064013 doi "https://doi.org/10.1103/physrevb.84.214113" @default.
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