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The ab initio calculations of the doping Zr's influence on the electronic structure of AlCo2Ti

✍ Scribed by Hongzhi Fu; Feng Peng; Dong Cheng; Tao Gao; Xinlu Cheng; Xiangdong Yang


Book ID
108191368
Publisher
Elsevier Science
Year
2007
Tongue
English
Weight
406 KB
Volume
68
Category
Article
ISSN
0022-3697

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Ab initio calculations of the electronic
✍ J. M. AndrΓ©; D. P. Vercauteren; V. P. Bodart; J. G. Fripiat πŸ“‚ Article πŸ“… 1984 πŸ› John Wiley and Sons 🌐 English βš– 950 KB

An ab initio self-consistent-field (scF) algorithm taking into account all the features of the one-dimensional translational periodicity and the helical symmetry is presented. This algorithm includes the long-range correction to the Coulomb potential and is designed to calculate the band structure o