Band Structure Calculations for EuCo2X2 (X = Ge, Si) and EuM5 (M = Cu, Ni)

2011 ◽  
Vol 170 ◽  
pp. 33-36
Author(s):  
Jerzy Goraus ◽  
Paweł Maślankiewicz ◽  
Jacek Szade
Keyword(s):  
Magnetic Properties ◽  
Band Structure ◽  
Mean Field ◽  
Lattice Parameters ◽  
Double Counting ◽  
Exchange Correlation ◽  
Band Structure Calculations ◽  
Photoemission Data ◽  
Structure Calculations

Band structure calculations for EuCo2X2 (X = Si, Ge) and EuM5¬ (M = Ni, Cu) were performed using FP-LAPW and FPLO DFT codes. Correlations were taken into account within Around Mean Field (AMF) and Fully Localized Limit (FLL) approaches. Antiferromagnetic supercell was constructed for EuCo2X2. Several exchange-correlation potentials were used for EuM5. Equilibrium lattice parameters were calculated for EuM5 and used to study the magnetic properties. Calculated europium valence is between 2.3 and 2.5 and slightly higher for EuNi5 and EuCo2Si2 than for EuCu5 and EuCo2Ge2. LSDA+U calculations within the AMF double-counting scheme are in better agreement with photoemission data than calculations using the FLL approach.

Defects and Magnetic Properties: The Cr/Fe(001) Interfaces

1995 ◽  
Vol 384 ◽  
Author(s):  
D. Stoeffler ◽  
A. Vega ◽  
H. Dreyssé ◽  
C. Demangeat
Keyword(s):  
Magnetic Properties ◽  
Band Structure ◽  
Large Reduction ◽  
Band Structure Calculations ◽  
Self Consistent ◽  
Structure Calculations ◽  
Interfacial Atom

ABSTRACTWe report self-consistent band-structure calculations for the magnetism of Cr overlayers adsorbed on Fe(001) in order to study the role played by imperfect Fe-Cr interfaces, at the microscopic and macroscopic scales, on the total magnetisation. The surprisingly large reduction of the total magnetisation (≈ - 5 μB/interfacial atom) recently observed in Cr/Fe(001) through in situ magnetometer measurements is shown to be reproduced only when an interchange of one Cr and Fe monolayer at the interface after deposition of the second Cr monolayer occurs.

Band Structure Calculations for (Ni1-XCux)2MnGa Heusler Alloys

2012 ◽  
Vol 194 ◽  
pp. 262-265
Author(s):  
Jerzy Goraus ◽  
Aleksandra Kolano-Burian ◽  
Łukasz Hawełek
Keyword(s):  
Band Structure ◽  
Dopant Concentration ◽  
Magnetic Transition ◽  
Heusler Alloys ◽  
Mean Field ◽  
Recent Experimental Data ◽  
Cu Doping ◽  
Band Structure Calculations ◽  
Similar Temperature ◽  
Structure Calculations

Ni2MnGa alloy exhibits significant magnetocaloric effect due to structural and magnetic transition, which take place at similar temperature range. In this report we present band structure calculations for Ni2MnGa doped with Cu performed within KKR-CPA scheme. We also calculated the estimated temperature of the magnetic transition as a function of dopant concentration within Mean-Field-Approach (MFA). Our calculations show that the Curie temperature increases with Cu doping in agreement with recent experimental data.

The exchange interactions in R–Co compounds where R is a rare-earth

2020 ◽  
Vol 34 (04) ◽  
pp. 2050006
Author(s):  
E. Burzo
Keyword(s):  
Magnetic Properties ◽  
Rare Earth ◽  
Band Structure ◽  
Interaction Model ◽  
Exchange Interactions ◽  
Rare Earth Compounds ◽  
Heavy Rare Earth ◽  
Band Structure Calculations ◽  
Structure Calculations ◽  
Curie Temperatures

Starting from band structure calculations and 4f–5d–3d exchange interaction model, the magnetic properties of [Formula: see text], [Formula: see text], [Formula: see text] and both rhombohedral and hexagonal [Formula: see text] series are analyzed. The complex and interdependent exchange interactions, within the spatial extent of the unit cell, are mediated by the R5d band polarizations, [Formula: see text]. The Curie temperatures of the analyzed series show linear dependences, with the same rate for both light and heavy rare-earth compounds, when plotting as function of [Formula: see text] values. The effects of substitutions at R and Co sites are discussed in correlation with changes in R5d band polarizations.

scholarly journals Magnetic Properties and Electronic Structures of Compounds from the Hf-Co Phase System

2007 ◽  
Vol 62 (7-8) ◽  
pp. 452-456 ◽  
Author(s):  
Giorgio Concas ◽  
Francesco Congiu ◽  
Jelena Belošević- Čavor ◽  
Božidar Cekić
Keyword(s):  
Magnetic Properties ◽  
Band Structure ◽  
Density Of States ◽  
Electronic Structures ◽  
Magnetic Measurements ◽  
Plane Waves ◽  
Measured Data ◽  
Phase System ◽  
Band Structure Calculations ◽  
Structure Calculations

Magnetic measurements of molar susceptibilities as a function of temperature in the temperature range between 5 and 400 K were performed for the intermetallic compounds Hf2Co and HfCo2, using a SQUID magnetometer. The density of states at the Fermi level for Hf2Co was evaluated from the measured spin paramagnetic susceptibility. In addition, band structure calculations using the augmented plane waves plus local orbitals (APW+lo) method as implemented in the WIEN2k programme package for the two compounds were done. The obtained results were compared with the measured data.

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