Publications (5)
Novel Valence Transition in Elemental Metal Europium around 80 GPa
Bijuan Chen, Mingfeng Tian, Jurong Zhang +20
Valence transition could induce structural, insulator-metal, nonmagnetic-magnetic and superconducting transitions in rare-earth metals and compounds, while the underlying physics r…
The first-principles research on the role of surface in the heavy fermion compound CeRhSi
Yue-Chao Wang, Yuan-Ji Xu, Yu Liu +6
In the heavy fermion materials, the characteristic energy scales of many exotic strongly correlated phenomena (Kondo effect, magnetic order, superconductivity, etc.) are at milli-e…
Comparative study of first-principles approaches for effective Coulomb interaction strength between localized -electrons: lanthanide metals as an example
Bei-Lei Liu, Yue-Chao Wang, Yu Liu +6
As correlation strength has a key influence on the simulation of strongly correlated materials, many approaches have been proposed to obtain the parameter using first-principles ca…
The underestimation of high pressure in DFT+ simulation for the wide range cold-pressure of lanthanide metals
Yue-Chao Wang, Bei-Lei Liu, Yu Liu +7
Density functional theory plus (DFT+) is one of the most efficient first-principles methods to simulate the cold pressure properties of strongly-correlated materials. Howeve…
Implementation of LDA+DMFT with pseudo-potential-plane-wave method
Jian-Zhou Zhao, Jia-Ning Zhuang, Xiao-Yu Deng +4
In this paper, we propose an efficient implementation of combining Dynamical Mean field theory (DMFT) with electronic structure calculation based on the local density approximation…