125 citations · 408 across the 6 of their papers we have counts for
6 papers
Temperature dependent electronic structures and the negative thermal expansion of δ-Pu
Z. P. Yin, Xiaoyu Deng, K. Basu +2
We introduce a temperature-dependent parameterization in the modified embedded-atom method and combine it with molecular dynamics to simulate the diverse physical properties of the…
Spin and Charge Fluctuations in the -structure Layered Nitride Superconductors
Quan Yin, Erik R. Ylvisaker, Warren E. Pickett
To explore conditions underlying the superconductivity in electron-doped TiNCl where T = 16 K, we calculate the electronic structure, Wannier functions and spin and charge susc…
Anisotropy, Itineracy, and Magnetic Frustration in High-Tc Iron Pnictides
Myung Joon Han, Quan Yin, Warren E. Pickett +1
Using first-principle density functional theory calculations combined with insight from a tight-binding representation, dynamical mean field theory, and linear response theory, we…
Origin of Low Thermal Conductivity in Nuclear Fuels
Quan Yin, Sergey Y. Savrasov
Using a novel many-body approach, we report lattice dynamical properties of UO2 and PuO2 and uncover various contributions to their thermal conductivities. Via calculated Grueneise…
Calculated Momentum Dependence of Zhang-Rice States in Transition Metal Oxides
Quan Yin, Alexey Gordienko, Xiangang Wan +1
Using a combination of local density functional theory and cluster exact diagonalization based dynamical mean field theory, we calculate many body electronic structures of several…
Calculations of Magnetic Exchange Interactions in Mott--Hubbard Systems
Xiangang Wan, Quan Yin, Sergej Y. Savrasov
An efficient method to compute magnetic exchange interactions in systems with strong correlations is introduced. It is based on a magnetic force theorem which evaluates linear resp…