62 citations · 121 across the 6 of their papers we have counts for
6 papers
Thermoelastic properties of bridgmanite using Deep Potential Molecular Dynamics
Tianqi Wan, Chenxing Luo, Yang Sun +1
MgSiO_3-perovskite (MgPv) plays a crucial role in the Earth's lower mantle. This study combines deep-learning potential (DP) with density functional theory (DFT) to investigate the…
PBE-GGA Predicts the B8B2 Phase Boundary of FeO at Earth's Core Conditions
Zhen Zhang, Yang Sun, Renata M. Wentzcovitch
FeO is a crucial phase of the Earth's core, and its thermodynamic properties are essential to developing more accurate core models. It is also a notorious correlated insulator in t…
Thermodynamics of spin crossover in ferropericlase: an improved LDA+ calculation
Yang Sun, Jingyi Zhuang, Renata M. Wentzcovitch
We present LDA+ calculations of high-spin (HS) and low-spin (LS) states in ferropericlase (fp) with an iron concentration of 18.75. The Hubbard parameter is determi…
Intermediate spin state and the B1-B2 transition in ferropericlase at tera-Pascal pressures
Tianqi Wan, Yang Sun, Renata M. Wentzcovitch
Ferropericlase (fp), (MgFe)O, the second most abundant mineral in the Earth's lower mantle, is expected to be an essential component of super-Earths' mantles. Here we p…
LDA+Usc calculations of phase relations in FeO
Yang Sun, Matteo Cococcioni, Renata M. Wentzcovitch
Using the LDA+ method, we present calculations phase relations of iron monoxides involving five polytypes in multiple spin-state configurations. The Hubbard p…
Electrically driven magnetism on a Pd thin film
Yang Sun, J. D. Burton, E. Y. Tsymbal
Using first-principles density functional calculations we demonstrate that ferromagnetism can be induced and modulated on an otherwise paramagnetic Pd metal thin-film surface throu…