<i>Ab Initio</i>Calculations of the Curie Temperature of Complex Permanent-Magnet Materials

Sabiryanov, R. F.; Jaswal, S. S.

doi:10.1103/physrevlett.79.155

Cited by 44 publications

(29 citation statements)

References 17 publications

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“…Same method has been applied successfully in the study of complex permanent magnetic materials [18]. The lattice studied in our MC simulation is a 10a × 10a × 10a fcc cell (4000 spins) with periodic boundary conditions, where a is the lattice constant.…”

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Strain Induced Half-Metal to Semiconductor Transition in GdN

et al. 2005

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We have investigated the electronic structure and magnetic properties of GdN as a function of unit cell volume. Based on the first-principles calculations of GdN, we observe that there is a transformation in conduction properties associated with the volume increase: first from halfmetallic to semi-metallic, then ultimately to semiconducting. We show that applying stress can alter the carrier concentration as well as mobility of the holes and electrons in the majority spin channel. In addition, we found that the exchange parameters depend strongly on lattice constant, thus the Curie temperature of this system can be enhanced by applying stress or doping impurities.

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Strain Induced Half-Metal to Semiconductor Transition in GdN

et al. 2005

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“…The arithmetic average takes all the magnon values with equal weight whereas in the harmonic average the weight decreases with increasing energy of the magnon. 35,36,46,47,48 It is an arithmetic property that the MFA estimation is larger than the RPA one or equal to it if all numbers to be averaged are equal to each other. In terms of magnon energies, T…”

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confidence: 99%

Exchange interactions and temperature dependence of magnetization in half-metallic Heusler alloys

et al. 2005

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We study the exchange interactions in half-metallic Heusler alloys using first-principles calculations in conjunction with the frozen-magnon approximation. The Curie temperature is estimated within both mean-field (MF) and random-phase-approximation (RPA) approaches. For the halfHeusler alloys NiMnSb and CoMnSb the dominant interaction is between the nearest Mn atoms. In this case the MF and RPA estimations differ strongly. The RPA approach provides better agreement with experiment. The exchange interactions are more complex in the case of full-Heusler alloys Co2MnSi and Co2CrAl where the dominant effects are the inter-sublattice interactions between the Mn(Cr) and Co atoms and between Co atoms at different sublattices. For these compounds we find that both MF and RPA give very close values of the Curie temperature slightly underestimating experimental quantities. We study the influence of the lattice compression on the magnetic properties. The temperature dependence of the magnetization is calculated using the RPA method within both quantum mechanical and classical approaches.

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“…The same method has been applied successfully in the study of complex permanent magnetic materials. 15 The lattice studied in our MC simulation is a 10ϫ 10 ϫ 10 fcc cell ͑4000 spins͒ with lattice constants equal to 4.83 Å ͑ErN͒ and 5.73 Å ͑ErAs͒, respectively. Periodic boundary conditions are applied.…”

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Theoretical study of the magnetic ordering in rare-earth compounds with face-centered-cubic structure

Duan

Sabiryanov

et al. 2005

Journal of Applied Physics

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Theoretical study of the magnetic ordering in rare-earth compounds with face-centered-cubic structure" (2004 We present a detailed theoretical study of the magnetic ordering in heavy rare-earth compounds with a face-centered-cubic structure. In addition to the exchange interactions which are counted up to the third nearest neighbors, the effect of the dipolar interactions and magnetic anisotropic effect are also included in our model Hamiltonian. The interactions parameters are obtained from first-principles band-structure calculations by fitting the total energies of different magnetic configurations to the Heisenberg Model. Thus from utilizing the Monte Carlo simulations, we explained the formation of different magnetic structures in the rare-earth compounds.

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Ab InitioCalculations of the Curie Temperature of Complex Permanent-Magnet Materials

Cited by 44 publications

References 17 publications

Strain Induced Half-Metal to Semiconductor Transition in GdN

Strain Induced Half-Metal to Semiconductor Transition in GdN

Exchange interactions and temperature dependence of magnetization in half-metallic Heusler alloys

Theoretical study of the magnetic ordering in rare-earth compounds with face-centered-cubic structure

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