Abstract
Chapters 2 and 3 contain the DFT-DLM theory adopted in this thesis and the entire formalism of how to use KKR-MST in the context of SDFT to describe magnetism at finite temperatures. The central quantities obtained by the theory are the derivatives of \(\langle \Omega ^\text {int}\rangle _0\), namely the internal local fields \(\{{\mathbf {h}}^{\text {int}}_n\}\) and the direct correlation function. Their calculation as a function of the state of magnetic order \(\{{\mathbf {m}}_n\}\) sets the basis of the study of magnetic structures and their stabilisation.
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References
Khmelevskyi S, Khmelevska T, Ruban AV, Mohn P (2007) Magnetic exchange interactions in the paramagnetic state of hcp Gd. J Phys: Condens Matter 19(32):326218
Shallcross S, Kissavos AE, Meded V, Ruban AV (2005) An ab initio effective Hamiltonian for magnetism including longitudinal spin fluctuations. Phys Rev B 72:104437
Antal A, Lazarovits B, Udvardi L, Szunyogh L, Újfalussy B, Weinberger P (2008) First-principles calculations of spin interactions and the magnetic ground states of Cr trimers on Au (111). Phys Rev B 77:174429
Khmelevskyi S, Ruban AV, Mohn P (2016) Magnetic ordering and exchange interactions in structural modifications of \({\text{Mn}}_{3}\)Ga alloys: interplay of frustration, atomic order, and off-stoichiometry. Phys Rev B 93:184404
Bean CP, Rodbell DS (1962) Magnetic disorder as a first-order phase transformation. Phys Rev 126:104–115
Tishin AM, Spichkin YI (2003) The magnetocaloric effect and its applications, vol 6
Planes A, Mañosa L, Saxena A (2014) Magnetism and structure in functional materials. Springer, Berlin
Sandeman KG (2012) Magnetocaloric materials: the search for new systems. Scr Mater 67(6):566–571. Viewpoint set no. 51: magnetic materials for energy
Pecharsky VK, Gschneidner KA Jr (1997) Giant magnetocaloric effect in \({\text{ Gd }}_{5}({\text{ Si }}_{2}{\text{ Ge }}_{2})\). Phys Rev Lett 78:4494–4497
Matsunami D, Fujita A, Takenaka K, Kano M (2015) Giant barocaloric effect enhanced by the frustration of the antiferromagnetic phase in Mn\(_3\)GaN. Nat Mater 14:73
Neese B, Chu B, Lu S-G, Wang Y, Furman E, Zhang QM (2008) Large electrocaloric effect in ferroelectric polymers near room temperature. Science 321(5890):821–823
Moya X, Stern-Taulats E, Crossley S, González-Alonso D, Kar-Narayan S, Planes A, Mañosa L, Mathur ND (2013) Giant electrocaloric strength in single-crystal BaTiO\(_3\). Adv Mater 25(9):1360–1365
Bonnot E, Romero R, Mañosa L, Vives E, Planes A (2008) Elastocaloric effect associated with the martensitic transition in shape-memory alloys. Phys Rev Lett 100:125901
Spaldin NA, Fiebig M, Mostovoy M (2008) The toroidal moment in condensed-matter physics and its relation to the magnetoelectric effect. J Phys: Condens Matter 20(43):434203
Castán T, Planes A, Saxena A (2012) Thermodynamics of ferrotoroidic materials: Toroidocaloric effect. Phys Rev B 85:144429
Toledano P, Khalyavin DD, Chapon LC (2011) Spontaneous toroidal moment and field-induced magnetotoroidic effects in Ba\({}_{2}\)CoGe\({}_{2}\)O\({}_{7}\). Phys Rev B 84:094421
Baum M, Schmalzl K, Steffens P, Hiess A, Regnault LP, Meven M, Becker P, Bohatý L, Braden M (2013) Controlling toroidal moments by crossed electric and magnetic fields. Phys Rev B 88:024414
Ashcroft NW, Mermin DN (1976) Solid state physics. Saunders College Publishing, Philadelphia
Mermin ND (1965) Thermal properties of the inhomogeneous electron gas. Phys Rev 137:A1441–A1443
Staunton JB, Banerjee R, dos Santos Dias M, Deak A, Szunyogh L (2014) Fluctuating local moments, itinerant electrons, and the magnetocaloric effect: compositional hypersensitivity of FeRh. Phys Rev B 89:054427
Zemen J, Mendive-Tapia E, Gercsi Z, Banerjee R, Staunton JB, Sandeman KG (2017) Frustrated magnetism and caloric effects in Mn-based antiperovskite nitrides: Ab initio theory. Phys Rev B 95:184438
Mendive-Tapia E, Castán T (2015) Magnetocaloric and barocaloric responses in magnetovolumic systems. Phys Rev B 91:224421
Nikitin SA, Myalikgulyev G, Annaorazov MP, Tyurin AL, Myndyev RW, Akopyan SA (1992) Giant elastocaloric effect in FeRh alloy. Phys Lett A 171(3):234–236
Stern-Taulats E, Planes A, Lloveras P, Barrio M, Tamarit J-L, Pramanick S, Majumdar S, Frontera C, Mañosa L (2014) Barocaloric and magnetocaloric effects in \({\text{ Fe }}_{49}{\text{ Rh }}_{51}\). Phys Rev B 89:214105
Zhang XX, Tejada J, **n Y, Sun GF, Wong KW, Bohigas X (1996) Magnetocaloric effect in La\(_{0.67}\)Ca\(_{0.33}\)MnO\(_\delta \) and La\(_{0.60}\)Y\(_{0.07}\)Ca\(_{0.33}\)MnO\(_\delta \) bulk materials. Appl Phys Lett 69(23):3596–3598
Caron L, Miao XF, Klaasse JCP, Gama S, Brück E (2013) Tuning the giant inverse magnetocaloric effect in Mn\(_{2-x}\)Cr\(_{x}\)Sb compounds. Appl Phys Lett 103(11):112404
Tegus O, Brück E, Zhang L, Dagula, Buschow KHJ, de Boer FR (2002) Magnetic-phase transitions and magnetocaloric effects. Phys B: Condens Matter 319(1):174 – 192
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Mendive Tapia, E. (2020). Minimisation of the Gibbs Free Energy: Magnetic Phase Diagrams and Caloric Effects. In: Ab initio Theory of Magnetic Ordering. Springer Theses. Springer, Cham. https://doi.org/10.1007/978-3-030-37238-5_4
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