Realistic first-principles calculations of the magnetocaloric effect: applications to hcp Gd

R. Martinho Vieira; O. Eriksson; T. Björkman; A. Bergman; H. C. Herper

doi:10.1080/21663831.2022.2033866

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Realistic first-principles calculations of the magnetocaloric effect: applications to hcp Gd

Original Reports | 更新时间：2026-08-19

- Realistic first-principles calculations of the magnetocaloric effect: applications to hcp Gd
- Realistic first-principles calculations of the magnetocaloric effect: applications to hcp Gd
- 材料研究快报（英文） 2022年10卷第3期页码：156-162
- 作者机构：
  
  1. a Department of Physics and Astronomy Uppsala University Uppsala Sweden
  2. c School of Science and Technology Örebro University
  3. b Physics Faculty of Science and Engineering Åbo Akademi University
  4. a Department of Physics and Astronomy Uppsala University
- 作者简介：
- 基金信息：
- DOI：10.1080/21663831.2022.2033866
  中图分类号：
- 网络首发：2022-02-07，
  
  纸质出版：2022
- 稿件说明：
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R. Martinho Vieira, O. Eriksson, T. Björkman, 等. Realistic first-principles calculations of the magnetocaloric effect: applications to hcp Gd[J]. 材料研究快报（英文）, 2022,10(3):156-162.

R. Martinho Vieira, O. Eriksson, T. Björkman, et al. Realistic first-principles calculations of the magnetocaloric effect: applications to hcp Gd[J]. Materials Research Letters, 2022, 10(3): 156-162.
R. Martinho Vieira, O. Eriksson, T. Björkman, 等. Realistic first-principles calculations of the magnetocaloric effect: applications to hcp Gd[J]. 材料研究快报（英文）, 2022,10(3):156-162. DOI： 10.1080/21663831.2022.2033866.

R. Martinho Vieira, O. Eriksson, T. Björkman, et al. Realistic first-principles calculations of the magnetocaloric effect: applications to hcp Gd[J]. Materials Research Letters, 2022, 10(3): 156-162. DOI： 10.1080/21663831.2022.2033866.

摘要

Abstract

We present an efficient computational approach to evaluate field-dependent entropy of magnetocaloric materials from

ab-initio

methods. The temperature dependence is reported for the entropy change

specific heat and magnetization for hcp Gd. To obtain optimal accuracy in the calculations

a mixed-scheme for magnetic Monte Carlo simulations is proposed and found to be superior to using pure quantum or classic statistics. It is demonstrated that lattice and magnetic contributions play a role in the entropy change and that the dominating contribution comes from the magnetic contribution. The total calculated entropy change agrees with measurements at room temperature.

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