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Quasiparticle band structure and optical properties of NH3BH3

✍ Scribed by Ch. Bheema Lingam; K. Ramesh Babu; Surya P. Tewari; G. Vaitheeswaran; S. Lebègue


Book ID
112183085
Publisher
John Wiley and Sons
Year
2010
Tongue
English
Weight
187 KB
Volume
5
Category
Article
ISSN
1862-6254

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✍ Ch. Bheema Lingam; K. Ramesh Babu; Surya P. Tewari; G. Vaitheeswaran 📂 Article 📅 2011 🏛 John Wiley and Sons 🌐 English ⚖ 493 KB 👁 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