scholarly journals Mixed Valence of Ce and Its Consequences on the Magnetic State of Ce9Ru4Ga5: Electronic Structure Studies

Materials ◽  
2020 ◽  
Vol 13 (10) ◽  
pp. 2377
Author(s):  
Andrzej Ślebarski ◽  
Józef Deniszczyk ◽  
Dariusz Kaczorowski
Keyword(s):  
Electronic Structure ◽  
Ab Initio ◽  
Photoelectron Spectroscopy ◽  
Magnetic State ◽  
Mixed Valence ◽  
Xps Spectra ◽  
X Ray ◽  
Tetragonal Unit Cell ◽  
Intermediate Valent ◽  
Structure Investigations

We report on X-ray photoelectron spectroscopy (XPS) and ab initio electronic structure investigations of a novel intermetallic material Ce 9 Ru 4 Ga 5 . The compound crystallizes with a tetragonal unit cell (space group I4 m m ) that contains three inequivalent Ce atoms sites. The Ce 3 d core level XPS spectra indicated an intermediate valence (IV) of selected Ce ions, in line with the previously reported thermodynamic and spectroscopic data. The ab initio calculations revealed that Ce1 ions located at 2 a Wyckoff positions possess stable trivalent configuration, whereas Ce2 ions that occupy 8 d site are intermediate valent. Moreover, for Ce3 ions, located at different 8 d position, a fractional valence was found. The results are discussed in terms of on-site and intersite hybridization effects.

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.

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

Electronic structure of perovskite-type YBRh3: X-ray photoelectron spectroscopy and ab initio band calculations

2003 ◽  
Vol 349 (1-2) ◽  
pp. 206-210 ◽  
Author(s):  
Masaoki Oku ◽  
Toetsu Shishido ◽  
Kazuaki Wagatsuma ◽  
Qiang Sun ◽  
Yoshiyuki Kawazoe
Keyword(s):  
Electronic Structure ◽  
Ab Initio ◽  
Photoelectron Spectroscopy ◽  
X Ray ◽  
Perovskite Type

XPS Spectra and Optical Reflectivity of Yttrium Stabilised Zirconia

1992 ◽  
Vol 293 ◽  
Author(s):  
P. Camagni ◽  
L.E. Depero ◽  
F. Parmigiani ◽  
G. Samoggia ◽  
L. Sangaletri ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Synchrotron Radiation ◽  
Energy Range ◽  
Single Crystals ◽  
Valence Band ◽  
Conduction Band ◽  
Photoelectron Spectroscopy ◽  
Electron Excitation ◽  
Xps Spectra ◽  
X Ray

AbstractX-ray photoelectron spectroscopy measurements and synchrotron radiation reflectivity and measurements in the photon energy range between 5eV and 30 eV are reported for yttrium stabilised zirconia single crystals. From the present data some behaviour of the valence band and conduction band electronic structure are elucidated. Two features present in the valence band XPS spectra, not explained on the basis of one-clectron theory, are tentatively assigned to simultaneous two electron excitation.

Electronic Structure of Perovskite-Type YBRh3: X-Ray Photoelectron Spectroscopy and ab initio Band Calculations.

ChemInform ◽  
2003 ◽  
Vol 34 (15) ◽  
Author(s):  
Masaoki Oku ◽  
Toetsu Shishido ◽  
Kazuaki Wagatsuma ◽  
Qiang Sun ◽  
Yoshiyuki Kawazoe
Keyword(s):  
Electronic Structure ◽  
Ab Initio ◽  
Photoelectron Spectroscopy ◽  
X Ray ◽  
Perovskite Type

scholarly journals Optical, XPS and XRD Studies of Semiconducting Copper Sulfide Layers on a Polyamide Film

2009 ◽  
Vol 2009 ◽  
pp. 1-8 ◽  
Author(s):  
Valentina Krylova ◽  
Mindaugas Andrulevičius
Keyword(s):  
Photoelectron Spectroscopy ◽  
Copper Sulfide ◽  
Diffusion Method ◽  
X Ray Diffraction ◽  
Xps Spectra ◽  
X Ray ◽  
Xrd Studies ◽  
Polyamide Film ◽  
Indirect Band Gap ◽  
Xrd Method

Copper sulfide layers were formed on polyamide PA 6 surface using the sorption-diffusion method. Polymer samples were immersed for 4 and 5 h in 0.15 mol⋅  solutions and acidified with HCl (0.1 mol⋅) at . After washing and drying, the samples were treated with Cu(I) salt solution. The samples were studied by UV/VIS, X-ray diffraction (XRD) and X-ray photoelectron spectroscopy (XPS) methods. All methods confirmed that on the surface of the polyamide film a layer of copper sulfide was formed. The copper sulfide layers are indirect band-gap semiconductors. The values of are 1.25 and 1.3 eV for 4 h and 5 h sulfured PA 6 respectively. Copper XPS spectra analyses showed Cu(I) bonds only in deeper layers of the formed film, while in sulfur XPS S 2p spectra dominating sulfide bonds were found after cleaning the surface with ions. It has been established by the XRD method that, beside , the layer contains as well. For PA 6 initially sulfured 4 h, grain size forchalcocite, , was  nm and fordjurleite, , it was 54.17 nm. The sheet resistance of the obtained layer varies from 6300 to 102 .

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