33 citations · 153 across the 16 of their papers we have counts for
16 papers
Alchemical thermodynamic integration for ab initio free-energy calculations in solutions
Liangrui Wei, Feng Zhang, Renata M. Wentzcovitch +2
We develop an alchemical thermodynamic integration scheme that couples ab initio force calculators on the fly during Monte Carlo and molecular dynamics simulations. The implementat…
Ab initio calculation of atomic solid hydrogen phases based on Gutzwiller many-body wave functions
Zhuo Ye, Jun Liu, Yong-Xin Yao +3
We apply two ab initio many-body methods based on Gutzwiller wave functions, i.e., correlation matrix renormalization theory (CMRT) and Gutzwiller conjugate gradient minimization (…
Understanding the two-step nucleation of iron at Earth's inner core conditions: a comparative molecular dynamics study
Chen Gao, Kai-Ming Ho, Renata M. Wentzcovitch +1
Metastable phases can lead to multistep nucleation processes, influencing the liquid-to-solid transition in various systems. In this study, we investigate the homogeneous nucleatio…
The Fe-Ni phase diagram and the Earth's inner core structure
Liangrui Wei, Kai-Ming Ho, Renata M. Wentzcovitch +1
The Fe-Ni alloy is believed to be the main component of Earth's core. Yet, a comprehensive understanding of phase equilibria near the melting point of this alloy under core conditi…
Ab initio superionic-liquid phase diagram of Fe1-xOx under Earth's inner core conditions
Zepeng Wu, Chen Gao, Feng Zhang +4
The superionic state is a phase of matter in which liquid-like ionic mobility coexists with a solid crystalline lattice. Recently identified in Earth's inner core (IC), this state…
Computational electron-phonon superconductivity: from theoretical physics to material science
Shiya Chen, Feng Zheng, Zhen Zhang +4
The search for room-temperature superconductors is a major challenge in modern physics. The discovery of copper-oxide superconductors in 1986 brought hope but also revealed complex…
Unveiling a Family of Dimerized Quantum Magnets in Ternary Metal Borides
Zhen Zhang, Andrew P. Porter, Yang Sun +6
Dimerized quantum magnets are exotic crystalline materials where Bose-Einstein condensation of magnetic excitations can happen. However, known dimerized quantum magnets are limited…
Melting Temperature of Iron Under the Earth's Inner Core Condition from Deep Machine Learning
Fulun Wu, Cai-Zhuang Wang, Kai-Ming Ho +3
Constraining the melting temperature of iron under Earth's inner core conditions is crucial for understanding core dynamics and planetary evolution. Here, we develop a deep potenti…
Prediction of ambient pressure superconductivity in cubic ternary hydrides with MH octahedra
Feng Zheng, Zhen Zhang, Shunqing Wu +7
Exploring high-temperature superconducting (high-) material at ambient pressure holds immense significance for physics, chemistry, and materials science. In this study, we per…
High-throughput screening for boride superconductors
Shiya Chen, Zepeng Wu, Zhen Zhang +4
A high-throughput screening using density functional calculations is performed to search for stable boride superconductors from the existing materials database. The workflow employ…
Ab initio description of bcc iron with correlation matrix renormalization theory
Jun Liu, Yongxin Yao, Vladimir Antropov +2
We applied the ab initio spin-polarized Correlation Matrix Renormalization Theory (CMRT) to the ferromagnetic state of the bulk BCC iron. We showed that it was capable of reproduci…
Prediction of superconductivity in metallic boron-carbon compounds from 0 to 100 GPa by high-throughput screening
Feng Zheng, Yang Sun, Renhai Wang +7
Boron carbon compounds have been shown to have feasible superconductivity. In our earlier paper [Zheng et al., Phys. Rev. B 107, 014508 (2023)], we identified a new conventional su…
Prediction of Van Hove singularity systems in ternary borides
Yang Sun, Zhen Zhang, Andrew P Porter +3
A computational search for stable structures among both and phases of ternary ATB4 borides (A= Mg, Ca, Sr, Ba, Al, Ga, and Zn, T is 3d or 4d transition elements) has been p…
Nucleation of stoichiometric compounds from liquid: the role of the kinetic factor
H. Song, Y. Sun, F. Zhang +3
While the role of the free energy barrier during nucleation is a text-book subject the importance of the kinetic factor is frequently underestimated. We obtained both quantities fr…
Robust diamond-like Fe-Si network in the zero-strain NaxFeSiO4 Cathode
Z. Ye, X. Zhao, S. D. Li +10
Sodium orthosilicates Na2MSiO4 (M denotes transition metals) have attracted much attention due to the possibility of exchanging two electrons per formula unit. In this work, we rep…
A comparative study of the electronic and magnetic properties of BaFe_2As_2 and BaMn_2As_2 using the Gutzwiller approximation
Y. X. Yao, J. Schmalian, C. Z. Wang +2
To elucidate the role played by the transition metal ion in the pnictide materials, we compare the electronic and magnetic properties of BaFe_{2}As_{2} with BaMn_{2}As_{2}. To this…