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Ab initio mechanical and thermal properties of FeMnP₁₋ₓGaₓ compounds as refrigerant for room-temperature magnetic refrigeration
- Ma, Shuang, Wurentuya, B., Wu, Xiaoxia, Jiang, Yongjing, Tegus, O., Guan, Pengfei, Narsu, B.
- RSC advances 2017 v.7 no.44 pp. 27454-27463
- ambient temperature, density functional theory, entropy, latent heat, magnetism, refrigeration
- Density functional theory was used to identify possible Fe₂P-type giant magnetocaloric FeMnP₁₋ₓGaₓ compounds. The calculated formation energies, elastic constants and phonon spectra confirm the energetic, mechanical and dynamical stability of hexagonal FeMnP₁₋ₓGaₓ compounds in both the ferromagnetic and paramagnetic states. The predicted magnetic moment, elastic properties, and Curie temperature of FeMnP₀.₆₇Ga₀.₃₃ are close to those obtained for FeMnP₀.₆₇Ge₀.₃₃ compounds using the same calculation scheme. The entropy changes and latent heat of FeMnP₀.₆₇Ga₀.₃₃ are similar with those of FeMnP₀.₆₇Ge₀.₃₃. The electronic density of states and charge density analysis indicate that the FeMnP₁₋ₓGaₓ compounds have similar electronic structures to those of FeMnP₁₋ₓGeₓ. These results predict that FeMnP₁₋ₓGaₓ is a possible candidate refrigerant for room-temperature magnetic refrigeration.