Fathoming the anisotropic magnetoelasticity and magnetocaloric effect in GdNi
Abstract
Intermetallic GdNi adopts a CrB type of crystal structure (space group Cmcm), and it orders ferromagnetically via a second-order phase transition at 70 K, exhibiting unusually strong spontaneous striction along the three independent crystallographic axes in the ferromagnetically ordered state. Here we introduce a microscopic model to describe anisotropic changes of lattice parameters and elastic contribution to magnetocaloric effect of GdNi. In the model, results of density functional theory (DFT) calculations are used as inputs into a Hamiltonian that includes elastic energy of an anisotropic crystal lattice, exchange interactions, and Zeeman effect. The magnetic and elastic Hamiltonians are coupled through an anisotropic Bean-Rodbell model of magnetoelastic interactions. This coupling gives rise to anisotropic changes in the lattice parameters observed experimentally, and the model reveals good to reasonable agreements between the current theoretical results and earlier experimental data, thus validating the model within the limits of assumptions made. We also show that DFT calculations with 4f electrons of Gd treated as core electrons lead to a more adequate estimate of elastic constants of GdNi in comparison with the LDA + U method where 4f electrons are treated as valence electrons.
- Authors:
-
[1];
[1];
[1];
[2];
[1];
[2];
[2]
- Rio de Janeiro State University (Brazil)
- Ames Lab., and Iowa State Univ., Ames, IA (United States)
- Publication Date:
- Research Org.:
- Ames Laboratory (AMES), Ames, IA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division; Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES); Conselho Nacional de Desenvolvimento Científico e Tecnológico; Fundação de Amparo à Pesquisa do Estado do Rio de Janeiro; USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1899324
- Alternate Identifier(s):
- OSTI ID: 1923472
- Report Number(s):
- IS-J-10,934; IS-J 10,929
Journal ID: ISSN 2469-9950; TRN: US2310986
- Grant/Contract Number:
- AC02-07CH11358
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Physical Review. B
- Additional Journal Information:
- Journal Volume: 106; Journal Issue: 18; Journal ID: ISSN 2469-9950
- Publisher:
- American Physical Society (APS)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; elastic deformation; magnetic coupling; magnetocaloric effect; rare-earth magnetic materials; mean-field and cluster methods
Citation Formats
Alho, Bruno P., Ribeiro, Paula O., de Sousa, Vinicius S. R., Margato, B. C., Biswas, Anis, Del Rose, Tyler, de Oliveira, R. S., Nóbrega, Eduardo P., von Ranke, P. J., Mudryk, Yaroslav, and Pecharsky, V. K. Fathoming the anisotropic magnetoelasticity and magnetocaloric effect in GdNi. United States: N. p., 2022.
Web. doi:10.1103/physrevb.106.184403.
Alho, Bruno P., Ribeiro, Paula O., de Sousa, Vinicius S. R., Margato, B. C., Biswas, Anis, Del Rose, Tyler, de Oliveira, R. S., Nóbrega, Eduardo P., von Ranke, P. J., Mudryk, Yaroslav, & Pecharsky, V. K. Fathoming the anisotropic magnetoelasticity and magnetocaloric effect in GdNi. United States. https://doi.org/10.1103/physrevb.106.184403
Alho, Bruno P., Ribeiro, Paula O., de Sousa, Vinicius S. R., Margato, B. C., Biswas, Anis, Del Rose, Tyler, de Oliveira, R. S., Nóbrega, Eduardo P., von Ranke, P. J., Mudryk, Yaroslav, and Pecharsky, V. K. Fri .
"Fathoming the anisotropic magnetoelasticity and magnetocaloric effect in GdNi". United States. https://doi.org/10.1103/physrevb.106.184403. https://www.osti.gov/servlets/purl/1899324.
@article{osti_1899324,
title = {Fathoming the anisotropic magnetoelasticity and magnetocaloric effect in GdNi},
author = {Alho, Bruno P. and Ribeiro, Paula O. and de Sousa, Vinicius S. R. and Margato, B. C. and Biswas, Anis and Del Rose, Tyler and de Oliveira, R. S. and Nóbrega, Eduardo P. and von Ranke, P. J. and Mudryk, Yaroslav and Pecharsky, V. K.},
abstractNote = {Intermetallic GdNi adopts a CrB type of crystal structure (space group Cmcm), and it orders ferromagnetically via a second-order phase transition at 70 K, exhibiting unusually strong spontaneous striction along the three independent crystallographic axes in the ferromagnetically ordered state. Here we introduce a microscopic model to describe anisotropic changes of lattice parameters and elastic contribution to magnetocaloric effect of GdNi. In the model, results of density functional theory (DFT) calculations are used as inputs into a Hamiltonian that includes elastic energy of an anisotropic crystal lattice, exchange interactions, and Zeeman effect. The magnetic and elastic Hamiltonians are coupled through an anisotropic Bean-Rodbell model of magnetoelastic interactions. This coupling gives rise to anisotropic changes in the lattice parameters observed experimentally, and the model reveals good to reasonable agreements between the current theoretical results and earlier experimental data, thus validating the model within the limits of assumptions made. We also show that DFT calculations with 4f electrons of Gd treated as core electrons lead to a more adequate estimate of elastic constants of GdNi in comparison with the LDA + U method where 4f electrons are treated as valence electrons.},
doi = {10.1103/physrevb.106.184403},
journal = {Physical Review. B},
number = 18,
volume = 106,
place = {United States},
year = {Fri Nov 04 00:00:00 EDT 2022},
month = {Fri Nov 04 00:00:00 EDT 2022}
}
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