First-principles calculation of the 3d magnetocrystalline anisotropy energy of YCo5

1996 ◽  
Vol 79 (8) ◽  
pp. 5952 ◽  
Author(s):  
M. Yamaguchi ◽  
S. Asano
Keyword(s):  
First Principles ◽  
Magnetocrystalline Anisotropy ◽  
Anisotropy Energy ◽  
First Principles Calculation ◽  
Magnetocrystalline Anisotropy Energy

FIRST-PRINCIPLES CALCULATION OF THE MAGNETOCRYSTALLINE ANISOTROPY ENERGY FOR THE PSEUDOBINARY COMPOUND Y(Co1−xFex)5

1993 ◽  
Vol 07 (01n03) ◽  
pp. 745-748 ◽  
Author(s):  
JOAKIM TRYGG ◽  
LARS NORDSTRÖM ◽  
BÖRJE JOHANSSON
Keyword(s):  
Magnetocrystalline Anisotropy ◽  
Energy Difference ◽  
Anomalous Behavior ◽  
Anisotropy Energy ◽  
First Principles Calculation ◽  
Atomic Sphere ◽  
Lmto Method ◽  
Sphere Approximation ◽  
Total Energy Difference ◽  
Magnetocrystalline Anisotropy Energy

From the experimental behavior of the magnetocrystalline anisotropy energies of the pseudobinary compounds Y(Co1−xFex)5, it has been argued that the magnetocrystalline anisotropy energies for YCo5 and the hypothetical compound YFe5 will have different signs. This anomalous behavior is attributed to the change of the number of 3d electrons and their orbital moments when proceeding from YFe5 to YCo5. The magnetocrystalline anisotropy energies are calculated using the linear muffin-tin orbital (LMTO) method in the atomic sphere approximation (ASA) including spin-orbit interaction and orbital polarization. The force-theorem is used to express the total energy difference (between the two directions of magnetization) as a difference in the sum of the single particle eigenvalues. We find that it is possible to predict the correct easy-axis for YCo5 and YFe5. Secondly it is found that the inclusion of orbital polarization is essential for the cobalt compound but less important for the iron compound. The different contributions from the two inequivalent transition metal sites to the anisotropy energy and orbital magnetization are discussed.

scholarly journals Dependence of Atomic Thickness on Interfacial Conditions and Magnetocrystalline Anisotropy in SmCo5/Sm2Co17 Multilayer

Materials ◽  
2018 ◽  
Vol 12 (1) ◽  
pp. 56
Author(s):  
Soyoung Jekal
Keyword(s):  
Coupling Strength ◽  
First Principles ◽  
Exchange Coupling ◽  
Magnetocrystalline Anisotropy ◽  
Model System ◽  
Anisotropy Energy ◽  
First Principles Calculations ◽  
Magnetic Structures ◽  
Interfacial Conditions ◽  
Magnetocrystalline Anisotropy Energy

We have performed first-principles calculations to study the interfacial exchange coupling and magnetocrystalline anisotropy energy in a SmCo 5 /Sm 2 Co 17 multilayer model system. The phase of SmCo 5 and Sm 2 Co 17 stacking along (0001) direction are structurally well matched. The atomic structure, including the alignment and the separation between layers, were firstly optimized. Then the non-collinear magnetic structures were calculated to explore the exchange coupling across the interface and the variation of magnetocrystalline anisotropy energy. We found that the inter-phase exchange coupling strength, rotating behavior and magnetocrystalline anisotropy strongly depend on the atomic thickness of the SmCo 5 and Sm 2 Co 17 phase.

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