Structural, electronic, mechanical, and thermodynamic properties of UPt3: A first-principles investigation

Quan，Hao1,2,3; Li，Li1; Shi，Lan Ting2,3; Ma，Jiang Jiang4; Qiu，Rui zhi5; Li，Wei Dong1,6,7; Li，Shi Na1; Wang，Bao Tian2,3

2024-03-01

10.1016/j.mtcomm.2024.108337

Materials Today Communications   影响因子和分区

2352-4928

Theoretically and experimentally, UPt has aroused extreme interest due to its exotic properties of heavy fermion superconductivity and spin-fluctuation phenomena. Here, the local density approximation +U (LDA+U) simulations are performed on a heavy fermion superconductor UPt to examine its structural, electronic, magnetic, mechanical, and thermodynamic characteristics. By setting the Hubbard U parameter around 2 eV, the calculated lattice parameters agree well with the previous experimental results. The single-crystal elastic constants (C) and the polycrystalline elastic moduli (B, G, and E) are reported in detail. The anisotropy is revealed through the anisotropy parameters and the three-dimensional surface architectures of Young's modulus and linear compressibility coefficients. The results show that both ferromagnetic (FM) and antiferromagnetic (AFM) states are mechanically stable. Our calculated phonon spectra demonstrate that both FM and AFM configurations are dynamically stable. The thermodynamic properties of UPt for different magnetic states are estimated by the quasi-harmonic approximation (QHA), including free energy, specific heat, entropy, and thermal expansion coefficient. The obtained physical parameters can provide meaningful data for further experimental investigations.

First-principles Mechanical property Phonon spectrum Strong correlated system U-based alloy

SCI ; EI

英语

其他

2-s2.0-85185390158

Scopus

1.Institute of Theoretical Physics,State Key Laboratory of Quantum Optics and Quantum Optics Devices,Collaborative Innovation Center of Extreme Optics,Shanxi University,Taiyuan,030006,China
2.Institute of High Energy Physics,Chinese Academy of Sciences,Beijing,100049,China
3.Spallation Neutron Source Science Center,Dongguan,523803,China
4.School of Physics and Information Engineering,Shanxi Normal University,Taiyuan,030031,China
5.Science and Technology on Surface Physics and Chemistry Laboratory,Mianyang,621908,China
6.Shenzhen Key Laboratory of Ultra-intense Laser and Advanced Material Technology,Center for Advanced Material Diagnostic Technology,and College of Engineering Physics,Shenzhen Technology University,Shenzhen,518118,China
7.Guangdong Provincial Key Laboratory of Quantum Science and Engineering,Southern University of Science and Technology,Shenzhen,518055,China

Quan，Hao,Li，Li,Shi，Lan Ting,et al. Structural, electronic, mechanical, and thermodynamic properties of UPt3: A first-principles investigation[J]. Materials Today Communications,2024,38.

Quan，Hao.,Li，Li.,Shi，Lan Ting.,Ma，Jiang Jiang.,Qiu，Rui zhi.,...&Wang，Bao Tian.(2024).Structural, electronic, mechanical, and thermodynamic properties of UPt3: A first-principles investigation.Materials Today Communications,38.

Quan，Hao,et al."Structural, electronic, mechanical, and thermodynamic properties of UPt3: A first-principles investigation".Materials Today Communications 38(2024).