First-principles study on structural, mechanical, and electronic properties of REAuBi2 (RE = La–Pr, Sm) intermetallic compounds
Source abstract
Abstract
Rare earth noble metals compounds have a variety of physical properties, such as heavy fermions, topological, superconductivity, and so on. In this paper, the cohesive energy, mechanical, electrical, and magnetic properties of REAuBi2 (RE=La-Pr, Sm) and the mechanical properties of REAu (RE=La-Pr, Sm) were studied by first-principles calculations. The calculated cohesive energies of REAuBi2 are negative, indicating the stable structures of REAuBi2. The comparison between the mechanical properties of REAuBi2 and REAu, including the bulk modulus, shear modulus, Young’s modulus, and Poisson’s ratio, under ideal conditions is carried out. Electronic density of states, band structure, and phonon spectrum of REAuBi2 are also studied and discussed. LaAuBi2 alloy is in the paramagnetic state, while PrAuBi2 and SmAuBi2 alloys are in antiferromagnetic order obtained by the results of Birch–Murnagha equation fitting of cell volume and energy.
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Research context
OpenAlex topics: Rare-earth and actinide compounds · Magnetic Properties of Alloys · Boron and Carbon Nanomaterials Research
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
Affiliations
MOE Key Laboratory of New Processing Technology for Nonferrous Metals and Materials, Guangxi Key Laboratory of Processing for Non-Ferrous Metals and Featured Materials, School of Resources, Environment and Materials, Guangxi University 1 , Nanning 530004, China
College of Chemistry and Chemical Engineering, Guangxi University 2 , Nanning 530004, China
Funding
National Natural Science Foundation of China
References (30)
Show source-provided references
1. Crystal structure of AgRSb2 (R = Pr, Nd, Gd, Dy, Ho, Er)10.1016/s0925-8388(02)00141-x ↗
2. Crystal and magnetic structures of RCuSb2 (R = Dy, Ho) compounds10.1016/j.jallcom.2004.04.065 ↗
3. Low-field giant reversible magnetocaloric effect in intermetallic compound ErCr2Si210.1016/j.scriptamat.2012.04.028 ↗
4. On the cerium valence in ternary compounds CeMSb2 and CeM’Bi2; M = Mn, Fe, Co, Ni, Cu, Zn, Pd, Ag, Au and M’ = Ni, Cu, Zn, Ag10.1016/0038-1098(95)00743-1 ↗
5. Anisotropic properties of rare earth silver dibismites10.1016/s0304-8853(02)01476-2 ↗
6. Magnetic field-tuned quantum critical point in CeAuSb210.1103/physrevb.72.064422 ↗
7. Quasi-two-dimensional Dirac fermions and quantum magnetoresistance in LaAgBi210.1103/physrevb.87.235101 ↗
8. Structure and magnetic properties of the REAuBi2 (RE = La–Nd, Sm) phases10.1016/j.jssc.2015.07.013 ↗
9. Magnetic properties of the RAuBi2 (R = Ce, Pr, Nd, Gd, Sm) series of intermetallic compounds10.1016/j.phpro.2015.12.079 ↗
10. Magnetic properties of nearly stoichiometric CeAuBi2 heavy fermion compound10.1063/1.4906279 ↗
11. A study of CsCl type intermediate phases involving rare earth elements
12. Stoichiometry, crystal structures and some melting points of the lanthanide-gold alloys10.1016/0022-5088(71)90125-1 ↗
13. The neodymium-gold phase diagram10.1007/s11661-999-0266-7 ↗
14. First principle studies of electronic and magnetic properties of Lanthanide-Gold (RAu) binary intermetallics10.1016/j.jmmm.2016.08.074 ↗
15. Pressure effects on the magnetic phase diagram of the CeNMSb2 (NM: Au and Ag): A DFT study10.3390/ma13102237 ↗
16. The magnetic and electronic properties of REAgSb2 compounds10.1016/j.jmmm.2020.167442 ↗
17. Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set10.1016/0927-0256(96)00008-0 ↗
18. Generalized gradient approximation made simple10.1103/physrevlett.77.3865 ↗
19. Density-functional calculation of effective Coulomb interaction in metals10.1103/physrevb.43.7570 ↗
20. Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study10.1103/physrevb.57.1505 ↗
21. Projector augmented-wave method10.1103/physrevb.50.17953 ↗
22. From ultrasoft pseudopotentials to the projector augmented-wave method10.1103/physrevb.59.1758 ↗
23. Special points for Brillonin-zone integrations10.1103/physrevb.13.5188 ↗
24. The elastic behaviour of a crystalline aggregate10.1088/0370-1298/65/5/307 ↗
25. First principles studies on the elastic, thermodynamic properties and electronic structure of Ti15−xMoxSn compounds10.1016/j.cap.2017.12.008 ↗
26. XCII. Relations between the elastic moduli and the plastic properties of polycrystalline pure metals10.1080/14786440808520496 ↗
27. Characterization of plastic flow in two Zr-based bulk metallic glasses10.1007/s11431-006-0414-x ↗
28. Magnetic ground state of ferromagnetic CeAgSb210.1016/j.jmmm.2019.01.067 ↗
29. Bismuth embrittlement of copper is an atomic size effect10.1038/nature03198 ↗
30. First principles phonon calculations in materials science10.1016/j.scriptamat.2015.07.021 ↗