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Hybrid functional study on structural and electronic properties of oxides

โœ Scribed by Sohee Park; Bora Lee; Sang Ho Jeon; Seungwu Han


Book ID
113513934
Publisher
Elsevier Science
Year
2011
Tongue
English
Weight
355 KB
Volume
11
Category
Article
ISSN
1567-1739

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โœ Ch. Bheema Lingam; K. Ramesh Babu; Surya P. Tewari; G. Vaitheeswaran ๐Ÿ“‚ Article ๐Ÿ“… 2011 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 493 KB ๐Ÿ‘ 1 views

The structural, electronic, bonding, and elastic properties of the low-temperature orthorhombic phase of NH 3 BH 3 are studied by means of first-principles total energy calculations based on the pseudopotential method. The calculated structural parameters of NH 3 BH 3 are found to be in good agreeme