On the nature of the (de)coupling of the magnetostructural transition in Er        <sub xmlns='http://www.wiley.com/namespaces/wiley'>5</sub>5        Si        <sub xmlns='http://www.wiley.com/namespaces/wiley'>4</sub>4

Costa Rui M.; Belo Jo?o H.; Barbosa Marcelo B.; Algarabel Pedro A.; Magén César; Morellón Luis; Ibarra Manuel R.; Gon?alves Jo?o N.; Fortunato Nuno M.; Amaral Jo?o S.; Araújo Jo?o P.; Pereira André M.

首页> 外文期刊>Physica status solidi, B. Basic research >On the nature of the (de)coupling of the magnetostructural transition in Er ₅5 Si ₄4

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On the nature of the (de)coupling of the magnetostructural transition in Er ₅5 Si ₄4

机译：伊尔磁性结构转变的（DE）耦合性质 _{5 5 SI. _{4 4}}

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> In this report, a successful thermodynamical model was employed to understand the structural transition in Er ₅ Si ₄ , able to explain the decoupling of the magnetic and structural transition. This was achieved by DFT calculations, which were used to determine the energy differences at 0?K, using a LSDA?+?U approximation. It was found that the M structure is the stable phase at low temperatures, as verified experimentally with a value of Δ F ₀ ?=??0.262?eV. Finally, a variation of Seebeck coefficient (～6?μV) was determined at the structural transition, which allows to conclude that the electronic entropy variation is negligible in the transition.

机译： > 在本报告中，采用了一个成功的热力学模型来了解呃中的结构过渡 _{5 SI. _{4 ，能够解释磁性和结构转变的去耦。这是通过DFT计算实现的，该计算用于使用LSDAα+的0≤k的能量差异。+ U近似。结果发现，M结构是低温下的稳定相位，如实验验证的δ值 f _{0 ？= ?? 0.262？EV。最后，在结构转变处确定塞贝克系数（〜6ΩμV）的变化，这允许在过渡中得出结论，电子熵变化可以忽略不计。}}}

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《Physica status solidi, B. Basic research》 |2017年第10期|共1页
作者
Costa Rui M.; Belo Jo?o H.; Barbosa Marcelo B.; Algarabel Pedro A.; Magén César; Morellón Luis; Ibarra Manuel R.; Gon?alves Jo?o N.; Fortunato Nuno M.; Amaral Jo?o S.; Araújo Jo?o P.; Pereira André M.;
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IFIMUP and IN‐Institute of Nanoscience and NanotechnologyPorto UniversityRua do Campo Alegre 687 4169‐007 Porto Portugal;

IFIMUP and IN‐Institute of Nanoscience and NanotechnologyPorto UniversityRua do Campo Alegre 687 4169‐007 Porto Portugal;

IFIMUP and IN‐Institute of Nanoscience and NanotechnologyPorto UniversityRua do Campo Alegre 687 4169‐007 Porto Portugal;

Instituto de Ciencia de Materiales de AragónUniversidad de Zaragoza and Consejo Superior de Investigaciones Científicas50009 Zaragoza Spain;

Instituto de Ciencia de Materiales de AragónUniversidad de Zaragoza and Consejo Superior de Investigaciones Científicas50009 Zaragoza Spain;

Depatamento de Física de la Materia CondensadaUniversidad de Zaragoza50009 Zaragoza Spain;

Instituto de Ciencia de Materiales de AragónUniversidad de Zaragoza and Consejo Superior de Investigaciones Científicas50009 Zaragoza Spain;

Departamento de Física e CICECOUniversidade de Aveiro3810‐193 Aveiro Portugal;

Departamento de Física e CICECOUniversidade de Aveiro3810‐193 Aveiro Portugal;

Departamento de Física e CICECOUniversidade de Aveiro3810‐193 Aveiro Portugal;

IFIMUP and IN‐Institute of Nanoscience and NanotechnologyPorto UniversityRua do Campo Alegre 687 4169‐007 Porto Portugal;

IFIMUP and IN‐Institute of Nanoscience and NanotechnologyPorto UniversityRua do Campo Alegre 687 4169‐007 Porto Portugal;

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正文语种 eng
中图分类固体物理学;
关键词
density functional theory; first‐principles; free energy model; magnetocaloric effect; structural phase transition;

机译：密度函数理论;第一原则;自由能模型;磁热效应;结构相转变;

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On the nature of the (de)coupling of the magnetostructural transition in Er ₅5 Si ₄4