Electronic Structure of Noncentrosymmetric α-GeO2 with Oxygen Vacancy: Ab Initio Calculations and Comparison with Experiment

2014 ◽  
Vol 118 (7) ◽  
pp. 3644-3650 ◽  
Author(s):  
V. V. Atuchin ◽  
V. V. Kaichev ◽  
I. V. Korolkov ◽  
A. A. Saraev ◽  
I. B. Troitskaia ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Oxygen Vacancy ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Comparison With Experiment

Electronic structure of δ-Ta2O5 with oxygen vacancy: ab initio calculations and comparison with experiment

2011 ◽  
Vol 110 (2) ◽  
pp. 024115 ◽  
Author(s):  
Maxim V. Ivanov ◽  
Timofey V. Perevalov ◽  
Vladimir S. Aliev ◽  
Vladimir A. Gritsenko ◽  
Vasily V. Kaichev
Keyword(s):  
Electronic Structure ◽  
Oxygen Vacancy ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Comparison With Experiment

Ab initio simulation of the electronic structure of δ-Ta2O5 with oxygen vacancy and comparison with experiment

2011 ◽  
Vol 112 (6) ◽  
pp. 1035-1041 ◽  
Author(s):  
M. V. Ivanov ◽  
T. V. Perevalov ◽  
V. Sh. Aliev ◽  
V. A. Gritsenko ◽  
V. V. Kaichev
Keyword(s):  
Electronic Structure ◽  
Oxygen Vacancy ◽  
Ab Initio ◽  
Ab Initio Simulation ◽  
Comparison With Experiment

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 Defects in Fcc-C22

2006 ◽  
Vol 965 ◽  
Author(s):  
Helder Sousa Domingos
Keyword(s):  
Electronic Structure ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Spin Polarization ◽  
Dopant Concentration ◽  
Magnetic Polarization ◽  
Carbon Allotrope

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.

scholarly journals Electronic structure of FeAl alloy studied by resonant photoemission spectroscopy and Ab initio calculations

2016 ◽  
Vol 688 ◽  
pp. 187-194 ◽  
Author(s):  
Debashis Mondal ◽  
Soma Banik ◽  
C. Kamal ◽  
Mangla Nand ◽  
S.N. Jha ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Photoemission Spectroscopy ◽  
Feal Alloy ◽  
Resonant Photoemission

Ab initio calculations of molecular and electronic structure of disilane. II. Photoelectron and vacuum UV electronic spectra

1991 ◽  
Vol 150 (3) ◽  
pp. 466
Author(s):  
Michel Gelizé ◽  
Alain Dargelos ◽  
Antonio Márquez ◽  
Javier Fernández Sanz
Keyword(s):  
Electronic Structure ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Electronic Spectra ◽  
Vacuum Uv ◽  
Molecular And Electronic Structure

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.

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