617 citations · 1.1k across the 12 of their papers we have counts for
12 papers
Correlated materials design: prospects and challenges
Ran Adler, Chang-Jong Kang, Chuck-Hou Yee +1
The design of correlated materials challenges researchers to combine the maturing, high throughput framework of DFT-based materials design with the rapidly-developing first-princip…
Combined computational and experimental investigation of the La-Cu-S-O quaternary system
Hua He, Chuck-Hou Yee, Daniel E. McNally +11
The lack of a mechanistic framework for chemical reactions forming inorganic extended solids presents a challenge to accelerated materials discovery. We demonstrate here a combined…
Weyl-link semimetals
Po-Yao Chang, Chuck-Hou Yee
A family of topological semimetallic phases where twofold degenerate gapless points form linked rings is introduced. We refer to this phase as Weyl-link semimetals. A concrete two-…
Metal-Mott insulator interfaces
Juho Lee, Chuck-Hou Yee
Motivated by the direct observation of electronic phase separation in first-order Mott transitions, we model the interface between the thermodynamically coexisting metal and Mott i…
Guided design of copper oxysulfide superconductors
Chuck-Hou Yee, Turan Birol, Gabriel Kotliar
We describe a framework for designing novel materials, combining modern first-principles electronic structure tools, materials databases, and evolutionary algorithms capable of exp…
Phase separation in doped Mott insulators
Chuck-Hou Yee, Leon Balents
Motivated by the commonplace observation of Mott insulators away from integer filling, we construct a simple thermodynamic argument for phase separation in first-order doping-drive…
Lazy skip lists, a new algorithm for fast hybridization-expansion quantum Monte Carlo
P. Sémon, Chuck-Hou Yee, Kristjan Haule +1
The solution of a generalized impurity model lies at the heart of electronic structure calculations with dynamical mean-field theory (DMFT). In the strongly-correlated regime, the…
Tuning the charge-transfer energy in hole-doped cuprates
Chuck-Hou Yee, Gabriel Kotliar
Chemical substitution, combined with strain, allows the charge-transfer energy in hole-doped cuprates to be broadly tuned. We theoretically characterize the structural and electron…
Scaling of the transition temperature of hole-doped cuprate superconductors with the charge-transfer energy
Cédric Weber, Chuck-Hou Yee, Kristjan Haule +1
We use first-principles calculations to extract two essential microscopic parameters, the charge-transfer energy and the inter-cell oxygen-oxygen hopping, which correlate with the…
Optical probe of strong correlations in LaNiO thin films
M. K. Stewart, Jian Liu, R. K. Smith +5
The optical properties of LaNiO thin films are investigated over a wide energy and temperature range. Thin films of varying thickness were epitaxially grown by pulsed laser dep…
Valence Fluctuations and Quasiparticle Multiplets in Pu Chalcogenides and Pnictides
Chuck-Hou Yee, Gabriel Kotliar, Kristjan Haule
The spectra of Pu chalcogenides and pnictides are computed with LDA+DMFT and interpreted with the aid of valence histograms and slave-boson calculations. We find the chalcogenides…
Dynamical Mean-Field Theory within the Full-Potential Methods: Electronic structure of Ce-115 materials
Kristjan Haule, Chuck-Hou Yee, Kyoo Kim
We implemented the charge self-consistent combination of Density Functional Theory and Dynamical Mean Field Theory (DMFT) in two full-potential methods, the Augmented Plane Wave an…