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Zirconia (ZrO2) and hafnia (HfO2) are leading candidates for replacing SiO2as the gate insulator in CMOS technology. Amorphous versions of these materials(a-ZrO2 and a-HfO2)) can be grown as metastable phases on top of a siliconbuffer; while they tend to recrystallize during subsequent annealing steps,they would otherwise be of considerable interest because of the promise theyhold for improved uniformity and electrical passivity. In this work, we reportour theoretical studies of a-ZrO2 and a-HfO2 by first-principlesdensity-functional methods. We construct realistic amorphous models using the``activation-relaxation'' technique (ART) of Barkema and Mousseau. Thestructural, vibrational, and dielectric properties of the resulting models areanalyzed in detail. The overall average dielectric constant is computed andfound to be comparable to that of the monoclinic phase.Comment: 5 pages, 6 figures. Submitted to Physical Review

physical review. b, condensed matter and materials physics

Structural and dielectric properties of amorphous<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mi>ZrO</mml:mi><mml:mn>2</mml:mn></mml:msub></mml:mrow></mml:math>and<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mi>HfO</mml:mi><mml:mn>2</mml:mn></mml:msub></mml:mrow></mml:math>

Structural and dielectric properties of amorphousZrO2andHfO2