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On the semiconducting state and structural properties of YH3 from first principles theory (1997)

Ahuja, R. ; Johansson, B.

Woodbury, NY : American Institute of Physics (AIP)

Applied Physics Letters 71 (1997), S. 3498-3500

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ISSN: 1077-3118

Source: AIP Digital Archive

Topics: Physics

Notes: With the use of first principles theory we confirm the semiconducting ground state of the technologically interesting YH3 compound. Thus, unlike previously published theories, we demonstrate that density functional theory in the local density approximation reproduces the existence of a band gap. We also show that the HoD3 structure is the stable structure at ambient conditions, in agreement with experiment. In addition, we predict that moderate applied pressure will drive YH3 into the cubic structure. © 1997 American Institute of Physics.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1063/1.120371

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