59 citations · 81 across the 5 of their papers we have counts for
5 papers
Large magnetic anisotropy predicted for rare-earth free Fe16-xCoxN2 alloys
Xin Zhao, Cai-Zhuang Wang, Yongxin Yao +1
Structures and magnetic properties of Fe16-xCoxN2 are studied using adaptive genetic algorithm and first-principles calculations. We show that substituting Fe by Co in Fe16N2 with…
Interplay of spin-orbit and entropic effects in Cerium
Nicola Lanatà, Yong-Xin Yao, Cai-Zhuang Wang +2
We perform first-principle calculations of elemental cerium and compute its pressure-temperature phase diagram, finding good quantitative agreement with the experiments. Our calcul…
Energetics and Electronic Structure of Plutonium
Nicola Lanatà, Yong-Xin Yao, Cai-Zhuang Wang +2
Plutonium is the most exotic and mysterious element in the periodic table. It has 6 metallic phases and peculiar physical properties not yet understood. One of the most intriguing…
Efficient and accurate treatment of electron correlations from first-principles
Y. X. Yao, J. Liu, C. Liu +3
We present an efficient \textit{ab initio} method for calculating the electronic structure and total energy of strongly correlated electron systems. The method extends the traditio…
Electronic structure and energetics of praseodymium and -plutonium under pressure
Nicola Lanatà, Yongxin Yao, Cai-Zhuang Wang +2
We develop a new implementation of the Gutzwiller approximation (GA) and interface it with the local density approximation (LDA). This formulation enables us to study complex …