Band structure calculations for some binary mixed alkali-metal doped C60

2010 ◽  
Vol 14 (1) ◽  
pp. 1-7 ◽  
Author(s):  
Cao Yang ◽  
Chen Liang-Jin ◽  
Feng Jian-Wen ◽  
Teng You-Xi ◽  
Chen Wen-Jian
Keyword(s):  
Alkali Metal ◽  
Band Structure ◽  
Mixed Alkali ◽  
Band Structure Calculations ◽  
Metal Doped ◽  
Structure Calculations

Modeling alkali alanates for hydrogen storage by density-functional band-structure calculations

2005 ◽  
Vol 20 (12) ◽  
pp. 3199-3213 ◽  
Author(s):  
Ole Martin Løvvik ◽  
Ole Swang ◽  
Susanne M. Opalka
Keyword(s):  
Band Structure ◽  
Hydrogen Storage ◽  
Density Functional ◽  
State Density ◽  
Alkali Cations ◽  
Hydrogen Density ◽  
Local Coordination ◽  
Mixed Alkali ◽  
Band Structure Calculations ◽  
Structure Calculations

The alanates (complex aluminohydrides) have relatively high gravimetric hydrogen density and are among the most promising solid-state hydrogen-storage materials. In this work, the crystal structure and electronic structure of pure and mixed-alkali alanates were calculated by ground-state density-functional band-structure calculations. The results are in excellent correspondence with available experimental data. The properties of the pure alanates were compared, and the relatively high stability of the Li3AlH6 phase was pointed out as an important difference that may explain the difficulty of hydrogenating lithium alanate. The alkali alanates are nonmetallic with calculated band gaps around 5 eV and 2.5–3 eV for the tetra- and hexahydrides. The bonding was identified as ionic between the alkali cations and the aluminohydride complexes, while it is polar covalent within the complex. A broad range of hypothetical mixed-alkali alanate compounds was simulated, and four were found to be stable compared to the pure alanates and each other: LiNa2AlH6, K2LiAlH6, K2NaAlH6, and K2.5Na0.5AlH6. No mixed-alkali tetrahydrides were found to be stable, and this was explained by the local coordination within the different compounds. The only alkali alanate that seemed to be close to fulfilling the international hydrogen density targets was NaAlH4.

scholarly journals Fermi surface of the skutterudite CoSb3 : Quantum oscillations and band-structure calculations

2021 ◽  
Vol 103 (8) ◽  
Author(s):  
M. Naumann ◽  
P. Mokhtari ◽  
Z. Medvecka ◽  
F. Arnold ◽  
M. Pillaca ◽  
...  
Keyword(s):  
Band Structure ◽  
Fermi Surface ◽  
Quantum Oscillations ◽  
Band Structure Calculations ◽  
Structure Calculations

Extrinsic photonic band structure calculations of a doped semiconductor under an external magnetic field

2008 ◽  
Vol 372 (31) ◽  
pp. 5224-5228 ◽  
Author(s):  
Renlong Zhou ◽  
Xuewen Wang ◽  
Bingju Zhou ◽  
Yongyi Gao ◽  
Xiaojuan Liu ◽  
...  
Keyword(s):  
Magnetic Field ◽  
External Magnetic Field ◽  
Band Structure ◽  
Photonic Band Structure ◽  
Band Structure Calculations ◽  
Photonic Band ◽  
Structure Calculations
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