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

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.

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Comparative application of different approaches for band structure calculations on polyparaphenylene in the Pariser-Parr-Pople model: I. The mean field (Hartree-Fock) approximation and localized Wannierfunctions

Physica Scripta ◽

10.1088/0031-8949/56/5/017 ◽

1997 ◽

Vol 56 (5) ◽

pp. 490-505 ◽

Cited By ~ 4

Author(s):

Wolfgang Förner

Keyword(s):

Band Structure ◽

Mean Field ◽

Hartree Fock ◽

Band Structure Calculations ◽

The Mean ◽

Structure Calculations

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Electronic band structure calculations on thin films of the L21 full Heusler alloys X2YSi (X, Y = Mn, Fe, and Co): Toward spintronic materials

Thin Solid Films ◽

10.1016/j.tsf.2012.03.045 ◽

2012 ◽

Vol 520 (15) ◽

pp. 4979-4983 ◽

Cited By ~ 32

Author(s):

Hirotoshi Mori ◽

Yosuke Odahara ◽

Daisuke Shigyo ◽

Tsuyoshi Yoshitake ◽

Eisaku Miyoshi

Keyword(s):

Thin Films ◽

Band Structure ◽

Electronic Band Structure ◽

Heusler Alloys ◽

Electronic Band ◽

Band Structure Calculations ◽

Structure Calculations ◽

Full Heusler ◽

Full Heusler Alloys

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

Solid State Phenomena ◽

10.4028/www.scientific.net/ssp.170.33 ◽

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.

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