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• W2016193481 abstract "The electronic structure and magnetic properties of Tb${}_{5}$Si${}_{2.2}$Ge${}_{1.8}$ have been studied from first principles electronic structure calculations. The total energy of the ferromagnetic (FM) orthorhombic [O(I)] Tb${}_{5}$Si${}_{2.2}$Ge${}_{1.8}$ is lower than the total energy of the FM monoclinic (M) Tb${}_{5}$Si${}_{2.2}$Ge${}_{1.8}$, indicating that the FM O(I) is the ground state structure of Tb${}_{5}$Si${}_{2.2}$Ge${}_{1.8}$. Because of a strong $4f$-$5d$ exchange, the splitting of $5d$ bands of Tb atoms in the FM O(I) Tb${}_{5}$Si${}_{2.2}$Ge${}_{1.8}$ is greater than that in the FM M Tb${}_{5}$Si${}_{2.2}$Ge${}_{1.8}$, giving rise to higher $5d$ moments in the former. The magnetostructural transition temperature, ${T}_{M}$, and the isothermal magnetic entropy change, ensuremath{Delta}${S}_{M}$, have been calculated by coupling the parameters obtained from the first principles to the magnetothermodynamic models. Both ${T}_{M}$ and $ensuremath{Delta}{S}_{M}$ are in good agreement with reported experimental values. The magnetic entropy change increases with decreasing magnetostructural transition temperature, which indicates a pathway toward tuning the magnitude of the magnetocaloric effect." @default.
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• W2016193481 date "2011-07-27" @default.
• W2016193481 modified "2023-10-13" @default.
• W2016193481 title "Electronic structure, magnetic properties, and magnetostructural transition in Tb<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML display=inline><mml:mrow><mml:msub><mml:mrow /><mml:mrow><mml:mn>5</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>Si<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML display=inline><mml:mrow><mml:msub><mml:mrow /><mml:mrow><mml:mn>2.2</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>Ge<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML…" @default.
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• W2016193481 doi "https://doi.org/10.1103/physrevb.84.014421" @default.
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