scholarly journals Accurate ab initio calculations of RaF electronic structure appeal to more laser-spectroscopical measurements.

Author(s):  
Andrei Zaitsevskii ◽  
Leonid V Skripnikov ◽  
Nikolai Sergeevich Mosyagin ◽  
Timur Isaev ◽  
Robert Berger ◽  
...  
2011 ◽  
Vol 115 (23) ◽  
pp. 6239-6249 ◽  
Author(s):  
Stephan Thürmer ◽  
Robert Seidel ◽  
Bernd Winter ◽  
Milan Ončák ◽  
Petr Slavíček

2006 ◽  
Vol 965 ◽  
Author(s):  
Helder Sousa Domingos

ABSTRACTClassical and ab-initio calculations were carried out on bulk defects and surfaces of the carbon allotrope Fcc-C22. The results revealed a number of possible defects with spin polarization and one with antiferromagnetic character. The surfaces were shown to be able to host magnetic polarization. Extrinsic light dopants (H and N) were shown to introduce spin polarization for small dopant concentration and to metallize the systems for large concentrations.


Materials ◽  
2020 ◽  
Vol 13 (23) ◽  
pp. 5481
Author(s):  
Marcin Sikora ◽  
Anna Bajorek ◽  
Artur Chrobak ◽  
Józef Deniszczyk ◽  
Grzegorz Ziółkowski ◽  
...  

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.


2014 ◽  
Vol 118 (7) ◽  
pp. 3644-3650 ◽  
Author(s):  
V. V. Atuchin ◽  
V. V. Kaichev ◽  
I. V. Korolkov ◽  
A. A. Saraev ◽  
I. B. Troitskaia ◽  
...  

2015 ◽  
Vol 17 (42) ◽  
pp. 28177-28185 ◽  
Author(s):  
Sampyo Hong ◽  
Talat S. Rahman

Fe–Au nanoparticles maintain almost a constant magnetic moment of ∼2.8 μB, which is 27% enhancement from the bulk value.


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