Flexible H2O2in Water: Electronic Structure from Photoelectron Spectroscopy and Ab Initio Calculations

2011 ◽  
Vol 115 (23) ◽  
pp. 6239-6249 ◽  
Author(s):  
Stephan Thürmer ◽  
Robert Seidel ◽  
Bernd Winter ◽  
Milan Ončák ◽  
Petr Slavíček
Keyword(s):  
Electronic Structure ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Photoelectron Spectroscopy

scholarly journals Magnetic Properties and the Electronic Structure of the Gd0.4Tb0.6Co2 Compound

Materials ◽  
2020 ◽  
Vol 13 (23) ◽  
pp. 5481
Author(s):  
Marcin Sikora ◽  
Anna Bajorek ◽  
Artur Chrobak ◽  
Józef Deniszczyk ◽  
Grzegorz Ziółkowski ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Photoelectron Spectroscopy ◽  
Density Functional ◽  
Magnetic Measurements ◽  
Plane Waves ◽  
Full Potential ◽  
Theory Approach ◽  
Xps Spectra

We report on the comprehensive experimental and theoretical studies of magnetic and electronic structural properties of the Gd0.4Tb0.6Co2 compound crystallization in the cubic Laves phase (C15). We present new results and compare them to those reported earlier. The magnetic study was completed with electronic structure investigations. Based on magnetic isotherms, magnetic entropy change (ΔSM) was determined for many values of the magnetic field change (Δμ0H), which varied from 0.1 to 7 T. In each case, the ΔSM had a maximum around room temperature. The analysis of Arrott plots supplemented by a study of temperature dependency of Landau coefficients revealed that the compound undergoes a magnetic phase transition of the second type. From the M(T) dependency, the exchange integrals between rare-earth R-R (JRR), R-Co (JRCo), and Co-Co (JCoCo) atoms were evaluated within the mean-field theory approach. The electronic structure was determined using the X-ray photoelectron spectroscopy (XPS) method as well as by calculations using the density functional theory (DFT) based Full Potential Linearized Augmented Plane Waves (FP-LAPW) method. The comparison of results of ab initio calculations with the experimental data indicates that near TC the XPS spectrum collects excitations of electrons from Co3d states with different values of exchange splitting. The values of the magnetic moment on Co atoms determined from magnetic measurements, estimated from the XPS spectra, and results from ab initio calculations are quantitatively consistent.

Probing the Electronic Structure and Aromaticity of Pentapnictogen Cluster Anions Pn5-(Pn = P, As, Sb, and Bi) Using Photoelectron Spectroscopy and ab Initio Calculations

2002 ◽  
Vol 106 (23) ◽  
pp. 5600-5606 ◽  
Author(s):  
Hua-Jin Zhai ◽  
Lai-Sheng Wang ◽  
Aleksey E. Kuznetsov ◽  
Alexander I. Boldyrev
Keyword(s):  
Electronic Structure ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Photoelectron Spectroscopy ◽  
Cluster Anions

Electronic structure of trans-[(η5-C5H5)Fe(CO)2]2 by He(I) and He(II) photoelectron spectroscopy and AB initio calculations

1980 ◽  
Vol 194 (1) ◽  
pp. 83-89 ◽  
Author(s):  
Gaetano Granozzi ◽  
Eugenio Tondello ◽  
Marc Bénard ◽  
Iganzio Fragalà
Keyword(s):  
Electronic Structure ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Photoelectron Spectroscopy

ChemInform Abstract: Electronic Structure of Cadmium Selenogallate CdGa2Se4as Studied Using ab initio Calculations and X-Ray Photoelectron Spectroscopy.

ChemInform ◽  
2009 ◽  
Vol 40 (38) ◽  
Author(s):  
A. A. Lavrentyev ◽  
B. V. Gabrelian ◽  
I. Ya. Nikiforov ◽  
O. V. Parasyuk ◽  
O. Yu. Khyzhun
Keyword(s):  
Electronic Structure ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Photoelectron Spectroscopy ◽  
X Ray

Electronic structure of cadmium selenogallate CdGa2Se4 as studied using ab initio calculations and X-ray photoelectron spectroscopy

2009 ◽  
Vol 481 (1-2) ◽  
pp. 28-34 ◽  
Author(s):  
A.A. Lavrentyev ◽  
B.V. Gabrelian ◽  
I.Ya. Nikiforov ◽  
O.V. Parasyuk ◽  
O.Yu. Khyzhun
Keyword(s):  
Electronic Structure ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Photoelectron Spectroscopy ◽  
X Ray

The electronic structure of CuCl2 and CuBr2 from anion photoelectron spectroscopy and ab initio calculations

2001 ◽  
Vol 114 (17) ◽  
pp. 7388-7395 ◽  
Author(s):  
Xue-Bin Wang ◽  
Lai-Sheng Wang ◽  
Reuben Brown ◽  
Peter Schwerdtfeger ◽  
Detlef Schröder ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Photoelectron Spectroscopy ◽  
Anion Photoelectron Spectroscopy

ChemInform Abstract: Probing the Electronic Structure and Aromaticity of Pentapnictogen Cluster Anions Pn5- (Pn: P, As, Sb, and Bi) Using Photoelectron Spectroscopy and ab initio Calculations.

ChemInform ◽  
2010 ◽  
Vol 33 (33) ◽  
pp. no-no
Author(s):  
Hua-Jin Zhai ◽  
Lai-Sheng Wang ◽  
Aleksey E. Kuznetsov ◽  
Alexander I. Boldyrev
Keyword(s):  
Electronic Structure ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Photoelectron Spectroscopy ◽  
Cluster Anions
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