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Structural, electronic, optical, elastic properties and Born effective charges of monoclinic HfO 2 from first-principles calculations

โœ Scribed by Liu, Qi-Jun; Zhang, Ning-Chao; Liu, Fu-Sheng; Liu, Zheng-Tang


Book ID
125464206
Publisher
IOP Publishing
Year
2014
Tongue
English
Weight
602 KB
Volume
23
Category
Article
ISSN
1674-1056

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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