磁有序和Hubbard U对UN性质影响的DFT研究

IF 4.3 3区材料科学 Q2 CHEMISTRY, MULTIDISCIPLINARY

Journal of Physics and Chemistry of Solids Pub Date : 2025-04-22 DOI:10.1016/j.jpcs.2025.112798

Barbara Szpunar

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引用次数: 0

摘要

利用第一性原理方法研究了磁有序和Hubbard U （HU）对UN电子输运和弹性性质的影响。在VASP代码中实现了Perdew， Burke和Hubbard U的广义梯度近似（GGA），并使用了新的BoltzTrap2代码。虽然我们发现铁磁有序态的自由能比非磁性或反铁磁态低，但当GGA + HU = 3.5 eV时，反铁磁有序态预测UN的电子输运与实验结果一致。

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DFT studies of the effect of magnetic ordering and Hubbard U on the properties of UN

We have investigated the effect of magnetic ordering and Hubbard U (HU) on electronic transport and elastic properties of UN using first-principles methods. The generalized gradient approximation (GGA) of the Perdew, Burke, and Hubbard U, implemented in VASP code, and the new BoltzTrap2 code were used. Although we found that the free energy is lower for ferromagnetic ordering than non-magnetic or antiferromagnetic state only antiferromagnetic ordering with GGA + HU = 3.5 eV predicted electronic transport of UN in agreement with the experiment.

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来源期刊

Journal of Physics and Chemistry of Solids 工程技术-化学综合

CiteScore

7.80

自引率

2.50%

发文量

605

审稿时长

40 days

期刊介绍： The Journal of Physics and Chemistry of Solids is a well-established international medium for publication of archival research in condensed matter and materials sciences. Areas of interest broadly include experimental and theoretical research on electronic, magnetic, spectroscopic and structural properties as well as the statistical mechanics and thermodynamics of materials. The focus is on gaining physical and chemical insight into the properties and potential applications of condensed matter systems. Within the broad scope of the journal, beyond regular contributions, the editors have identified submissions in the following areas of physics and chemistry of solids to be of special current interest to the journal: Low-dimensional systems Exotic states of quantum electron matter including topological phases Energy conversion and storage Interfaces, nanoparticles and catalysts.