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First principles study on the optical properties of cubic CaTiO3

โœ Scribed by Yuan-xu Wang; Wei-lie Zhong; Chun-lei Wang; Pei-lin Zhang


Book ID
108443052
Publisher
Elsevier Science
Year
2001
Tongue
English
Weight
119 KB
Volume
291
Category
Article
ISSN
0375-9601

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The structural, optical and elastic properties of cubic HfO 2 were studied using the plane-wave ultrasoft pseudopotential technique based on the first-principles density-functional theory (DFT). The groundstate properties such as lattice parameter and bulk modulus were calculated and these results a