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Electronic and optical properties of pressure induced phases of MgH2

✍ Scribed by C. Moysés Araújo; R. Ahuja

Book ID
116598613
Publisher
Elsevier Science
Year
2005
Tongue
English
Weight
144 KB
Volume
404-406
Category
Article
ISSN
0925-8388

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Electronic and bonding properties of MgH
Electronic and bonding properties of MgH2–Nb containing vacancies
✍ C.R. Luna; C.E. Macchi; A. Juan; A. Somoza 📂 Article 📅 2010 🏛 Elsevier Science 🌐 English ⚖ 392 KB

The magnesium hydride stability and bonding have been studied using density functional theory (DFT). To this aim, calculations on the electronic structure were performed. We also modeled the bulk hydride with a Nb atom as a substitutional impurity. Furthermore, both systems were modeled containing d