Transition from Pauli paramagnetism to Curie-Weiss behavior in vanadium

Белозеров, А. С.; Катанин, А. А.; Анисимов, В. И.

doi:10.1103/physrevb.107.035116

Cited by 9 publications

(1 citation statement)

References 94 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…3c. The correlation function can be used to assess the degree of magnetic moment localization 49 . The instantaneous J values of U 4+ range from 4.4 to 4.1, which is consistent with the 3 H 4 Russell Saunders ground state configuration 50 .…”

Section: Crossover From Incoherent To Coherent F-d Kondo Cloudmentioning

confidence: 99%

Dual nature of magnetism driven by momentum dependent f-d Kondo hybridization

Kang,

Lee,

et al. 2024

Commun Phys

View full text Add to dashboard Cite

The intricate nature of magnetism in uranium-based Kondo lattices is a consequence of correlations between U-5f and conduction electrons. Previously, the source of magnetism has been ascribed to either Mott physics or Ruderman-Kittel-Kasuya-Yosida interaction, both of which are not fully applicable to uranium-based Kondo lattices. Using linearized quasiparticle self-consistent GW plus dynamical mean-field theory, we demonstrate a crossover from incoherent to coherent f-d Kondo cloud in the paramagnetic phase of UTe2, USbTe and USbSe. As the transition occurs, we observe an augmented f-d coherence and Pauli-like magnetic susceptibility, with a substantial frozen magnetic moment of U-5f persisting. We show that momentum dependent f-d hybridization is responsible for the magnetic moments arising from the renormalized f electrons’ van Hove singularity. Our findings provide a perspective to explain the dual nature of magnetism and the long-range magnetic ordering induced by pressure in UTe2.

show abstract

Section: Crossover From Incoherent To Coherent F-d Kondo Cloudmentioning

confidence: 99%

Dual nature of magnetism driven by momentum dependent f-d Kondo hybridization

Kang,

Lee,

et al. 2024

Commun Phys

View full text Add to dashboard Cite

show abstract

Investigating the effect of electronic correlation on transport properties and phononic states of Vanadium

Pandey,

Pandey

2023

Physica B: Condensed Matter

View full text Add to dashboard Cite

Accelerating ab initio melting property calculations with machine learning: application to the high entropy alloy TaVCrW

Zhu,

Körmann,

Chen

et al. 2024

npj Comput Mater

View full text Add to dashboard Cite

Melting properties are critical for designing novel materials, especially for discovering high-performance, high-melting refractory materials. Experimental measurements of these properties are extremely challenging due to their high melting temperatures. Complementary theoretical predictions are, therefore, indispensable. One of the most accurate approaches for this purpose is the ab initio free-energy approach based on density functional theory (DFT). However, it generally involves expensive thermodynamic integration using ab initio molecular dynamic simulations. The high computational cost makes high-throughput calculations infeasible. Here, we propose a highly efficient DFT-based method aided by a specially designed machine learning potential. As the machine learning potential can closely reproduce the ab initio phase-space distribution, even for multi-component alloys, the costly thermodynamic integration can be fully substituted with more efficient free energy perturbation calculations. The method achieves overall savings of computational resources by 80% compared to current alternatives. We apply the method to the high-entropy alloy TaVCrW and calculate its melting properties, including the melting temperature, entropy and enthalpy of fusion, and volume change at the melting point. Additionally, the heat capacities of solid and liquid TaVCrW are calculated. The results agree reasonably with the CALPHAD extrapolated values.

show abstract

Transition from Pauli paramagnetism to Curie-Weiss behavior in vanadium

Cited by 9 publications

References 94 publications

Dual nature of magnetism driven by momentum dependent f-d Kondo hybridization

Dual nature of magnetism driven by momentum dependent f-d Kondo hybridization

Investigating the effect of electronic correlation on transport properties and phononic states of Vanadium

Accelerating ab initio melting property calculations with machine learning: application to the high entropy alloy TaVCrW

Contact Info

Product

Resources

About