On the deviation from a Curie-Weiss behavior of the ZnFe2O4 susceptibility: a combined ab-initio and Monte-Carlo approach
| Autor: | S. J. Stewart, F. Gomez Albarracin, P. Mendoza Zélis, Leonardo A. Errico, C.E. Rodríguez Torres, K.L. Salcedo Rodríguez, J.J. Melo Quintero, H. D. Rosales |
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0301 basic medicine
AB INITIO Monte Carlo method Ab initio Article purl.org/becyt/ford/1 [https] 03 medical and health sciences 0302 clinical medicine MAGNETIC FRUSTRATION MONTE CARLO Antiferromagnetism lcsh:Social sciences (General) Spin (physics) lcsh:Science (General) Physics ZINC FERRITE Multidisciplinary Curie–Weiss law Condensed matter physics Heisenberg model Física purl.org/becyt/ford/1.3 [https] Magnetic susceptibility 030104 developmental biology Density functional theory lcsh:H1-99 Condensed Matter::Strongly Correlated Electrons 030217 neurology & neurosurgery lcsh:Q1-390 |
| Zdroj: | BASE-Bielefeld Academic Search Engine Heliyon Heliyon, Vol 5, Iss 1, Pp e01170-(2019) CONICET Digital (CONICET) Consejo Nacional de Investigaciones Científicas y Técnicas instacron:CONICET SEDICI (UNLP) Universidad Nacional de La Plata instacron:UNLP |
| Popis: | We present a numerical study of the magnetic properties of ZnFe2O4 using MonteCarlo simulations performed considering a Heisenberg model with antiferromagnetic couplings determined by Density Functional Theory. Our calculations predict that the magnetic susceptibility has a cusp-like peak centered at 13 K, and follows a Curie–Weiss behavior above this temperature with a high and negative Curie–Weiss temperature (Θ𝐶𝑊 = −170 K). These results agree with the experimental data once extrinsic contributions that give rise to the deviation from a Curie–Weiss law are discounted. Additionally, we discuss the spin configuration of ZnFe2O4 below its ordering temperature, where the system presents a high degeneracy Instituto de Física La Plata Instituto de Física de Líquidos y Sistemas Biológicos Facultad de Ingeniería |
| Databáze: | OpenAIRE |
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