1 citations · 1 across the 1 of their papers we have counts for
6 papers
General linear correction method for DFT+X energy: application to U-M (M=Al, Ga, In) alloys under high pressure
X. L. Pan, H. X. Song, Y. Sun +6
DFT+X methods, such as DFT+U and DFT+DMFT, are important supplements to standard density functional theory when strong on-site Coulomb interactions are present. However, the involv…
Rational regulation strategies of interstitial localized electrons in electride: A density functional theory study
L. Zhang, D. Wang, H. Wang +4
As a class of electron-rich materials, electrides demonstrate promising applications in many fields. However, the required high pressure restricts the practical applications to som…
High-pressure melting and elastic behavior of vanadium and niobium based on ab initio and machine learning molecular dynamics
Hao Wang, Dan Wang, Long Hao +2
Under high pressure, the group-VB transition metals vanadium (V) and niobium (Nb) exhibit simple crystal structures but complex physical behaviors, such as anomalous compression-in…
He-Mg compounds and helium-driven nonmetal transition in metallic magnesium
Y. S. Huang, H. X. Song, Q. D. Hao +6
The polymorphism and mechanism of helium compounds is crucial for understanding the physical and chemical nature of He-bearing materials under pressures. Here, we predict two new t…
Pressure induced Structure Change and Anomalies in Thermodynamic Quantities and Transport Properties in Liquid Lithium Hydride
X. Z. Yan, Y. M. Chen, Hua Y. Geng +5
Understand the nature of liquid structure and its evolution under different conditions is a major challenge in condensed physics and materials science. Here, we report a pressure-i…
Distinctive Electronic Characteristics and Ultra-high Thermoelectric Power Factor in Be-Fe Intermetallics
Q. D. Hao, H. Wang, X. R. Chen +1
Beryllium (Be) alloys are indispensable in cutting-edge applications due to their unique advantages. However, the scientific understanding about their structure and property is def…