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首页> 外文期刊>Physical review >Structural, thermodynamic, and electronic properties of Laves-phase NbMn_2 from first principles, x-ray diffraction, and calorimetric experiments
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Structural, thermodynamic, and electronic properties of Laves-phase NbMn_2 from first principles, x-ray diffraction, and calorimetric experiments

机译：Laves相NbMn_2的结构，热力学和电子性质从第一原理，X射线衍射和量热实验得出

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摘要

By combining theoretical density functional theory (DFT) and experimental studies, structural and magnetic phase stabilities and electronic structural, elastic, and vibrational properties of the Laves-phase compound NbMn_2 have been investigated for the C14, C15, and C36 crystal structures. At low temperatures C14 is the ground-state structure, with ferromagnetic and antiferromagnetic orderings being degenerate in energy. The degenerate spin configurations result in a rather large electronic density of states at Fermi energy for all magnetic cases, even for the spin-polarized DFT calculations. Based on the DFT-derived phonon dispersions and densities of states, temperature-dependent free energies were derived for the ferromagnetic and antiferromagnetic C14 phase, demonstrating that the spin-configuration degeneracy possibly exists up to finite temperatures. The heat of formation ∆_(298)H~0 = —45.05 ± 3.64 kj (mol f .u. NbMn_2)~(-1) was extracted from drop isoperibolic calorimetry in a Ni bath. The DFT-derived enthalpy of formation of NbMn_2 is in good agreement with the calorimetric measurements. Second-order elastic constants for NbMn_2 as well as for related compounds were calculated.
机译：通过将理论密度泛函理论（DFT）与实验研究相结合，研究了Laves相化合物NbMn_2的结构和磁相稳定性以及C14，C15和C36晶体结构的电子结构，弹性和振动特性。在低温下，C14是基态结构，铁磁和反铁磁顺序在能量上退化。简并的自旋结构导致即使在自旋极化DFT计算中，对于所有磁性情况，费米能量处的电子态密度都相当大。根据DFT衍生的声子色散和状态密度，得出铁磁性和反铁磁性C14相的温度相关自由能，表明自旋构型简并性可能存在至有限温度。在镍浴中从液滴等温量热法中提取形成热∆_（298）H〜0 = -45.05±3.64 kj（mol f .u NbMn_2）〜（-1）。 DFT衍生的NbMn_2生成焓与量热法测量非常吻合。计算了NbMn_2以及相关化合物的二阶弹性常数。

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  • 来源
    《Physical review》 |2018年第12期|125110.1-125110.10|共10页
  • 作者

    X. Yan; Xing-Qiu Chen; H. Michor; W. Wolf; V. T. Witusiewicz; E. Bauer; R. Podloucky; P. Rogl;

  • 作者单位

    Institute of Materials Chemistry, Vienna University, Waehringerstrasse 42, 1090 Vienna, Austria;

    Institute of Materials Chemistry, Vienna University, Waehringerstrasse 42, 1090 Vienna, Austria;

    Institute of Solid State Physics, Vienna University of Technology, Wiedner Hauptstrasse 8-10, 1040 Vienna, Austria;

    Materials Design S.A.R.L., 44 avenue F.-A. Bartholdi, 72000 Le Mans, France;

    ACCESS e. V, Intzestrasse 5, D-52072 Aachen, Germany;

    Institute of Solid State Physics, Vienna University of Technology, Wiedner Hauptstrasse 8-10, 1040 Vienna, Austria;

    Institute of Physical Chemistry, University of Vienna, Sensengasse 8, 1090 Vienna, Austria;

    Institute of Materials Chemistry, Vienna University, Waehringerstrasse 42, 1090 Vienna, Austria;

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