756 citations · 1.8k across the 12 of their papers we have counts for
12 papers
Pressure and doping control of magnetic order and metallization in Ruddlesden-Popper La2NiO4
Han-Yu Wang, Shu-Hong Tang, Xiao-Teng Huang +7
The discovery of superconductivity in multilayer nickelates under pressure has intensified interest in understanding the magnetic and electronic properties of Ruddlesden-Popper nic…
Switchable Atomically Thin 2D Electrides from First-principles Prediction
Xuhui Yang, Kevin Parrish, Yan-Ling Li +3
Electrides, with excess anionic electrons confined in their empty space, are promising for uses in catalysis, nonlinear optics and spin-electronics. However, the application of ele…
First-principles investigation of Sc-III/IV under High Pressure
Shengcai Zhu, Xiao-Zhi Yan, Scott Fredericks +2
Using ab initio evolutionary structure prediction method in conjunction with density functional theory, we performed a systematic investigation on the structural transition of elem…
Novel chemistry of lithium oxides and superconducting low-pressure LiO4
Xiao Dong, Yan-Ling Li, Artem R. Oganov +3
We study the stability of Li-O compounds as a function of pressure, with Li ion battery applications and fundamental chemical interest in mind. Using the ab initio evolutionary alg…
The electronic origin of shear-induced direct to indirect gap transition and anisotropy diminution in phosphorene
Baisheng Sa, Yan-Ling Li, Zhimei Sun +3
Artificial monolayer black phosphorus, the so-called phosphorene has attracted global interest with its distinguished anisotropic optoelectronic and electronic properties. Here, we…
Exotic stable calcium carbides: theory and experiment
Yan-Ling Li, Sheng-Nan Wang, Artem R. Oganov +3
It is well known that pressure causes profound changes in the properties of atoms and chemical bonding, leading to the formation of many unusual materials. Here we systematically e…