Ab initio calculations of electronic band structure, nesting features of the Fermi surface and frozen phonons in the infinite layer cuprates

1994 ◽  
Vol 223 (3-4) ◽  
pp. 339-346 ◽  
Author(s):  
Ruben Weht ◽  
C. Osvaldo Rodriguez ◽  
Mariana Weissmann
Keyword(s):  
Band Structure ◽  
Fermi Surface ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Electronic Band Structure ◽  
Electronic Band ◽  
Infinite Layer

Electronic band-structure and optical constants of Pb2GeS4: Ab initio calculations and X-ray spectroscopy experiments

2018 ◽  
Vol 29 (18) ◽  
pp. 16088-16100 ◽  
Author(s):  
Tuan V. Vu ◽  
A. A. Lavrentyev ◽  
B. V. Gabrelian ◽  
L. N. Ananchenko ◽  
O. V. Parasyuk ◽  
...  
Keyword(s):  
Band Structure ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Optical Constants ◽  
Electronic Band Structure ◽  
Electronic Band ◽  
X Ray

scholarly journals Ab initio calculations of electronic band structure of CdMnS semimagnetic semiconductors

Doklady BGUIR ◽  
2022 ◽  
Vol 19 (8) ◽  
pp. 45-49
Author(s):  
M. А. Mehrabova ◽  
N. T. Panahov ◽  
N. H. Hasanov
Keyword(s):  
Crystal Structure ◽  
Band Structure ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Band Gap ◽  
Density Functional ◽  
Electronic Band Structure ◽  
Local Spin Density Approximation ◽  
Electronic Band ◽  
Semimagnetic Semiconductors

This work is devoted to theoretical investigations of Cd1-xMnxS semimagnetic semiconductors (SMSC). The purpose of this work was to calculate the electronic band structure of ideal and defective Cd1- xMnxS SMSC in both antiferromagnetic (AFM) and ferromagnetic (FM) phases. Ab initio, calculations are performed in the Atomistix Toolkit (ATK) program within the Density Functional Theory (DFT) and Local Spin Density Approximation (LSDA) on Double Zeta Double Polarized (DZDP) basis. We have used Hubbard U potential UMn = 3.59 eV for 3d states for Mn atoms. Supercells of 8 and 64 atoms were constructed. After the construction of Cd1-xMnxS (x = 6.25 %; 25 %) supercells and atom relaxation and optimization of the crystal structure were carried out. Electronic band structure and density of states were calculated, the total energy has been defined in antiferromagnetic (AFM) and ferromagnetic (FM) phases. Our calculations show that the band gap increases with the increase in Mn ion concentration. It has been established that Cd or S vacancy in the crystal structure leads to the change of band gap, Fermi level shifts towards the valence or conduction band.

Ab initio structural and electronic band-structure study of MgSe

2015 ◽  
Vol 252 (4) ◽  
pp. 663-669 ◽  
Author(s):  
Hannan Elsayed ◽  
Daniel Olguín ◽  
Andrés Cantarero ◽  
Isaac Hernández-Calderón
Keyword(s):  
Band Structure ◽  
Ab Initio ◽  
Electronic Band Structure ◽  
Structure Study ◽  
Electronic Band
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