Electronic structure of YBa2Cu3O7 and YBa2Cu3O6—charge-self-consistent band structure calculations
نویسندگان
چکیده
منابع مشابه
Revised self-consistent continuum solvation in electronic-structure calculations.
The solvation model proposed by Fattebert and Gygi [J. Comput. Chem. 23, 662 (2002)] and Scherlis et al. [J. Chem. Phys. 124, 074103 (2006)] is reformulated, overcoming some of the numerical limitations encountered and extending its range of applicability. We first recast the problem in terms of induced polarization charges that act as a direct mapping of the self-consistent continuum dielectri...
متن کاملElectronic band structure of a Carbon nanotube superlattice
By employing the theoretical method based on tight-binding, we study electronic band structure of single-wall carbon nanotube (CNT) superlattices, which the system is the made of the junction between the zigzag and armchair carbon nanotubes. Exactly at the place of connection, it is appeared the pentagon–heptagon pairs as topological defect in carbon hexagonal network. The calculations are base...
متن کاملElectronic band structure of a Carbon nanotube superlattice
By employing the theoretical method based on tight-binding, we study electronic band structure of single-wall carbon nanotube (CNT) superlattices, which the system is the made of the junction between the zigzag and armchair carbon nanotubes. Exactly at the place of connection, it is appeared the pentagon–heptagon pairs as topological defect in carbon hexagonal network. The calculations are base...
متن کاملElectronic band structure of Gd: a consistent description.
The dispersion of the Gd (5d6s)-valence bands has been investigated by means of spin- and angle-resolved photoemission. The spin analysis of various spectral features shows that their weak dispersion and unusual broadening is due to the photoelectron lifetime rather than to correlation induced band narrowing as previously proposed. These results resolve a long-standing discrepancy between theor...
متن کاملElectronic structure and total-energy calculations by a semi-self-consistent augmented-plane-wave method.
We have adopted the Harris functional approximation in a standard framework of augmentedplane-wave (APW), density-functional calculations. Our implementation of the Harris approximation is based on a charge density from a self-consistent APW band-structure calculation for one lattice constant. This charge density is then frozen for calculation of the electronic structure and total energy at oth...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Bulletin of Materials Science
سال: 1991
ISSN: 0250-4707,0973-7669
DOI: 10.1007/bf02747457