Electronic structure of Li with emphasis on the momentum density and the Compton profile

2005 ◽  
Vol 72 (11) ◽  
Author(s):  
Helmut Bross
Keyword(s):  
Electronic Structure ◽  
Momentum Density ◽  
Compton Profile

scholarly journals Electronic Structure and Momentum Density of BaO and BaS

2013 ◽  
Vol 2013 ◽  
pp. 1-6 ◽  
Author(s):  
R. Kumar ◽  
B. K. Sharma ◽  
G. Sharma
Keyword(s):  
Electronic Structure ◽  
Charge Transfer ◽  
Momentum Density ◽  
Compton Profile ◽  
Density Profiles ◽  
Compound Formation ◽  
Atomic Orbitals ◽  
Hartree Fock ◽  
Valence Electron Density ◽  
Electron Density Profiles

The electronic structure and electron momentum density distribution in BaO and BaS are presented using Compton spectroscopy. The first-ever Compton profile measurements on polycrystalline BaO and BaS were performed using 59.54 keV gamma-rays. To interpret the experimental data, we have computed the theoretical Compton profiles of BaO and BaS using the linear combination of atomic orbitals method. In the present computation, the correlation scheme proposed by Perdew-Burke-Ernzerhof and the exchange scheme of Becke were considered. The hybrid B3PW and Hartree-Fock based profiles were also computed for both compounds. The ionic configurations are performed to estimate the charge transfer on compound formation, and the present study suggests charge transfer from Ba to O and S atoms. On the basis of equal-valence-electron-density profiles, it is found that BaO is more ionic as compared to BaS.

Electronic Structure of Platinum: A Compton Profile Analysis

1997 ◽  
Vol 200 (1) ◽  
pp. 137-144 ◽  
Author(s):  
R.K. Pandya ◽  
K.B. Joshi ◽  
Rajesh Jain ◽  
B.L. Ahuja ◽  
B.K. Sharma
Keyword(s):  
Electronic Structure ◽  
Profile Analysis ◽  
Compton Profile

Electron Momentum Density In Europium Using A 137Cs Compton Spectrometer

2005 ◽  
Vol 60 (7) ◽  
pp. 512-516
Author(s):  
Babu Lal Ahuja ◽  
Harsh Malhotra ◽  
Sonal Mathur
Keyword(s):  
Experimental Data ◽  
Band Structure ◽  
Gamma Rays ◽  
Free Electron ◽  
Cohesive Energy ◽  
Momentum Density ◽  
Compton Profile ◽  
Electron Momentum ◽  
Electron Models ◽  
Derivatives Of

The isotropic Compton profile of europium, the most reactive lanthanide, has been measured at a resolution of 0.40 a.u. using 661.65 keV gamma-rays. In the absence of a band structure-based Compton profile, the experimental data are compared with renormalised-free-atom (RFA) and free electron models. It is seen that the RFA model with e−-e− correlation agrees better with the experiment than the free electron models. The first derivatives of the Compton profiles show the hybridization effects of s-, p-, d-, f-electrons. From our RFA data we have also computed the cohesive energy of europium. PACS: 13.60.F, 71.15.Nc, 78.70. -g, 78.70.Ck

ELECTRONIC STRUCTURE AND FERMI SURFACE OF THE QUATERNARY INTERMETALLIC BOROCARBIDE SUPERCONDUCTOR YNi2B2C FROM 2D-ACAR

2003 ◽  
Vol 17 (31n32) ◽  
pp. 5973-5982 ◽  
Author(s):  
A. S. HAMID
Keyword(s):  
Electronic Structure ◽  
Fermi Surface ◽  
Fourier Transformation ◽  
High Temperature Superconductors ◽  
Complex Surface ◽  
Momentum Density ◽  
Annihilation Radiation ◽  
Two Dimensional ◽  
Superconducting Properties ◽  
Topological Information

We measured the angular momentum density distribution of YNi 2 B 2 C to acquire information about its electronic structure. The measurements were performed using the full-scale utility of the two-dimensional angular correlation of annihilation radiation (2D-ACAR). The measured spectra clarified that Ni (3d) like state, predominantly, affected the Fermi surface of YNi 2 B 2 C . Further, s- and p-like-states enhanced its superconducting properties. The Fermi surface of YNi 2 B 2 C . was reconstructed using Fourier transformation followed by the LCW (Loucks, Crisp and West) folding procedure. It showed a large and complex surface similar to that of the high temperature superconductors HTS, with anisotropic properties. It also disclosed the effect of d-like state. Nevertheless, the current Fermi surface could deliver the needed topological information to isolate its features. The general layouts of this Fermi surface are; two large electron surfaces running along Γ–Z direction; as well as an additional large electron surface centered on X point; beside one hole surface centered on 100 point. This Fermi surface was interpreted in view of the earlier results.

Electronic structure and electron momentum density in TiSi

2013 ◽  
Vol 412 ◽  
pp. 106-111 ◽  
Author(s):  
A.M. Ghaleb ◽  
F.M. Mohammad ◽  
Jagrati Sahariya ◽  
Mukesh Sharma ◽  
B.L. Ahuja
Keyword(s):  
Electronic Structure ◽  
Momentum Density ◽  
Electron Momentum ◽  
Electron Momentum Density

Electronic structure of hafnium: A compton profile study

Pramana ◽  
2007 ◽  
Vol 68 (1) ◽  
pp. 91-98 ◽  
Author(s):  
S. Khera ◽  
S. Mathur ◽  
B. L. Ahuja
Keyword(s):  
Electronic Structure ◽  
Compton Profile ◽  
Profile Study

Electronic structure of AlAs: A Compton profile study

2009 ◽  
Vol 485 (1-2) ◽  
pp. 682-686 ◽  
Author(s):  
G. Sharma ◽  
K.B. Joshi ◽  
M.C. Mishra ◽  
R.K. Kothari ◽  
Y.C. Sharma ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Compton Profile ◽  
Profile Study
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