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Volumn 79, Issue 18, 2009, Pages

Pressure dependence of the Curie temperature in bcc iron studied by ab initio simulations

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EID: 65649133655     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.79.184406     Document Type: Article
Times cited : (60)

References (37)
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    • Since all our calculations were performed using fully relaxed noncollinear calculations, the choice of the θ angle is restricted to the two local magnetic minima at θ=π/2 and θ=0. Based on the fact that changes in θ have a considerable effect on magnon energies larger than 0.2 eV, which we find to have negligible influence on TC, we determine the magnon energies at θ=π/2.
    • Since all our calculations were performed using fully relaxed noncollinear calculations, the choice of the θ angle is restricted to the two local magnetic minima at θ=π/2 and θ=0. Based on the fact that changes in θ have a considerable effect on magnon energies larger than 0.2 eV, which we find to have negligible influence on TC, we determine the magnon energies at θ=π/2.
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    • Based on the quasiharmonic approximation for the free energy, the bulk modulus B0 (V,T) is calculated at a fixed volume V=11.82Á3 and the corresponding Curie temperature.
    • Based on the quasiharmonic approximation for the free energy, the bulk modulus B0 (V,T) is calculated at a fixed volume V=11.82Á3 and the corresponding Curie temperature.
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    • In order to derive Vexp (p,T= TC), we have parametrized the experimental dependence of the total energy E (V,T= TC) on the crystal volume V employing the Murnaghan equation of state (Ref.). The parameters of the Murnaghan equation at TC (the bulk modulus B0 exp =119 GPa, its derivative B0 ′exp =5.3, and the equilibrium volume V0 exp =12.1Á3) are taken from experiment performed by Zhang and Guyot (Ref.). The equilibrium volume Vexp (p,T= TC) is determined by minimizing the enthalpy H (p,V) =E (V) +pV at the Curie temperature and a given pressure p.
    • In order to derive Vexp (p,T= TC), we have parametrized the experimental dependence of the total energy E (V,T= TC) on the crystal volume V employing the Murnaghan equation of state (Ref.). The parameters of the Murnaghan equation at TC (the bulk modulus B0 exp =119 GPa, its derivative B0 ′exp =5.3, and the equilibrium volume V0 exp =12.1Á3) are taken from experiment performed by Zhang and Guyot (Ref.). The equilibrium volume Vexp (p,T= TC) is determined by minimizing the enthalpy H (p,V) =E (V) +pV at the Curie temperature and a given pressure p.
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    • At the experimental volume the situation is reversed and mLDA (Vexp) comes closer to the corresponding experimental value.
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* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.