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.

Magnetic and Electronic Properties of LiVOPO4 and VOPO4 Cathodes

SPIN ◽  
2018 ◽  
Vol 08 (02) ◽  
pp. 1850003
Author(s):  
R. Masrour ◽  
A. Jabar ◽  
H. Moujri ◽  
E. K. Hlil ◽  
S. Obbade ◽  
...  
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Electronic Properties ◽  
Density Functional ◽  
Magnetic Moments ◽  
Mean Field Theory ◽  
Mean Field ◽  
Full Potential ◽  
Theory Approach ◽  
Flapw Method

Magnetic and electronic properties of LiVOPO4 and VOPO4 cathodes have been studied using ab initio calculations, high temperature series expansions (HTSEs) calculations and Monte Carlo simulations (MCSs). Self-consistent ab initio calculations, based on Density Functional Theory approach (DFT) and using Full Potential Linear Augmented Plane Wave (FLAPW) method, were performed to investigate both electronic and magnetic properties of the LiVOPO4. Polarized spin and spin–orbit coupling are included in calculations within the framework of the antiferromagnetic state between two adjacent V plans. Magnetic moments considered to lie along (010) axes are computed. Average equilibrium voltage over a full cycle ([Formula: see text]) of the LiVOPO4, battery have been estimated. Computed magnetic moments are used as input for HTSEs to compute other magnetic parameters using the mean field theory, MCSs and HTSEs. The obtained results by HTSEs and MCSs are comparable with experiments results.

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

Electronic Structure Of (AgSb)xPbn-2xTen

2003 ◽  
Vol 793 ◽  
Author(s):  
Daniel I Bilc ◽  
S.D. Mahanti ◽  
M.G. Kanatzidis
Keyword(s):  
Electronic Structure ◽  
Ab Initio ◽  
Density Functional ◽  
Full Potential ◽  
Generalized Gradient ◽  
Two Component System ◽  
Functional Theory ◽  
Covalent Interaction ◽  
Salt Structure ◽  
Linearized Augmented Plane Wave

ABSTRACTComplex quaternary chalcogenides (AgSb)xPbn-2xTen (0<x<n/2) are thought to be narrow band-gap semiconductors which are very good candidates for room and high temperature thermoelectric applications. These systems form in the rock-salt structure similar to the well known two component system PbTe (x=0). In these systems Ag and Sb occupy Pb sites randomly although there is some evidence of short-range order. To gain insights into the electronic structure of these compounds, we have performed electronic structure calculations in AgSbTe2 (x=n/2). These calculations were carried out within ab initio density functional theory (DFT) using full potential linearized augmented plane wave (LAPW) method. The generalized gradient approximation (GGA) was used to treat the exchange and correlation potential. Spinorbit interaction (SOI) was incorporated using a second variational procedure. Since it is difficult to treat disorder in ab initio calculations, we have used several ordered structures for AgSbTe2. All these structures show semimetallic behavior with a pseudogap near the Fermi energy. Te and Sb p orbitals, which are close in energy, hybridize rather strongly indicating a covalent interaction between Te and Sb atoms.

Synthesis process, magnetic and electronic properties of ferrite nanoparticle MnFe2O4

2018 ◽  
Vol 14 (4) ◽  
pp. 663-675
Author(s):  
R. Masrour ◽  
M. Ben Ali ◽  
H. El Moussaoui ◽  
Mohamed Hamedoun ◽  
A. Benyoussef ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Ab Initio ◽  
Density Functional ◽  
Synthesis Process ◽  
Physical Parameters ◽  
Full Potential ◽  
Theory Approach ◽  
Content Type ◽  
Electronic And Magnetic Properties ◽  
Ferrite Nanoparticle

Purpose The purpose of this paper is to synthesize the manganese ferrite nanoparticle MnFe2O4 and to investigate the structure, size and to study the electronic and the magnetic properties of MnFe2O4 nanoparticles. Design/methodology/approach The co-precipitation method is used to synthesize the MnFe2O4. The structure and size were investigated by X-ray diffraction. The superconducting quantum interference device is used to determine the some magnetic ground. From theoretical investigation point of view self-consistent ab initio calculations, based on density functional theory approach using full potential linear augmented plane wave method, were performed to investigate both electronic and magnetic properties of the MnFe2O4. The high temperatures series expansion (HTSE) is used to study the magnetic properties of MnFe2O4. Findings The saturation magnetization, the coercivity and the transition temperature varied between 21-43 emu/g, 20-50 Oe and 571-630 K, respectively, have been studied. The gap energy of MnFe2O4 has been deduced. The critical temperature and the critical exponent have been obtained using HTSEs. Originality/value In the present work, the authors study the electronic and magnetic properties of MnFe2O4. The results obtained by the experiment and by ab initio calculations were used in HTSE as input to deduce other physical parameters.

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
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