We have investigated the structural parameters, electronic structure and optical properties of orthorhombic SrZrO 3 using the plane-wave ultrasoft pseudopotential technique based on the first-principles densityfunctional theory (DFT). Our calculated structural parameters are in good agreement with t
โฆ LIBER โฆ
First-principles study of structural, electronic, optical and bonding properties of celestine, SrSO4
โ Scribed by Hu, Zuowei; Zhang, Chuanyu; Li, Yun; Ao, Bingyun
- Book ID
- 120087216
- Publisher
- Elsevier Science
- Year
- 2013
- Tongue
- English
- Weight
- 570 KB
- Volume
- 158
- Category
- Article
- ISSN
- 0038-1098
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We study, from first principles, structural, electronic, and bonding properties of liquid water. Our system is twice as large as that used in previous ab initio simulations and our computed structural properties are in good agreement with the most recent neutron scattering experiments. Moreover, the