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Aspects of the Synthesis of Thin Film Superconducting Infinite-Layer Nickelates
Kyuho Lee, Berit H. Goodge, Danfeng Li +5
The recent observation of superconductivity in NdSrNiO calls for further investigation and optimization of the synthesis of this metastable infinite-layer nic…
Structural and excited-state properties of oligoacene crystals from first principles
Tonatiuh Rangel, Kristian Berland, Sahar Sharifzadeh +5
Molecular crystals are a prototypical class of van der Waals (vdW) bound organic materials with excited state properties relevant for optoelectronics applications. Predicting the s…
van der Waals forces in density functional theory: The vdW-DF method
Kristian Berland, Valentino R. Cooper, Kyuho Lee +4
A density functional theory (DFT) that accounts for van der Waals (vdW) interactions in condensed matter, materials physics, chemistry, and biology is reviewed. The insights that l…
van der Waals density functionals built upon the electron-gas tradition: Facing the challenge of competing interactions
Kristian Berland, Calvin A. Arter, Valentino R. Cooper +5
The theoretical description of sparse matter attracts much interest, in particular for those ground-state properties that can be described by density functional theory (DFT). One p…
Benchmarking van der Waals Density Functionals with Experimental Data: Potential Energy Curves for H2 Molecules on Cu(111), (100), and (110) Surfaces
Kyuho Lee, Kristian Berland, Mina Yoon +4
Detailed physisorption data from experiment for the H_2 molecule on low-index Cu surfaces challenge theory. Recently, density-functional theory (DFT) has been developed to account…
Structure and energetics of a ferroelectric organic crystal of phenazine and chloranilic acid
Kyuho Lee, Brian Kolb, T. Thonhauser +2
We report first-principles calculations for a ferroelectric organic crystal of phenazine and chloranilic acid molecules. Weak intermolecular interactions are properly treated by us…
A Higher-Accuracy van der Waals Density Functional
Kyuho Lee, Éamonn D. Murray, Lingzhu Kong +2
We propose a second version of the van der Waals density functional (vdW-DF2) of Dion et al. [Phys. Rev. Lett. 92, 246401 (2004)], employing a more accurate semilocal exchange func…