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SCAN: An Efficient Density Functional Yielding Accurate Structures and Energies of Diversely-Bonded Materials
Jianwei Sun, Richard C. Remsing, Yubo Zhang +9
Kohn-Sham density functional theory (DFT) is a widely-used electronic structure theory for materials as well as molecules. DFT is needed especially for large systems, ab initio mol…
Surface- and strain-tuning of the optical dielectric function in epitaxially grown CaMnO3
Dominic Imbrenda, Dongyue Yang, Hongwei Wang +6
We report a strong thickness dependence of the complex frequency-dependent optical dielectric function in epitaxial CaMnO3(001) thin films on SrTiO3(001), LaAlO3(001), and SrLaAlO4…
Stabilization of highly polar BiFeO-like structure: a new interface design route for enhanced ferroelectricity in artificial perovskite superlattices
Hongwei Wang, Jianguo Wen, Dean J. Miller +5
In ABO3 perovskites, oxygen octahedron rotations are common structural distortions that can promote large ferroelectricity in BiFeO3 with an R3c structure [1], but suppress ferroel…
A Systematic Study of Chloride Ion Solvation in Water using van der Waals Inclusive Hybrid Density Functional Theory
Arindam Bankura, Biswajit Santra, Robert A. DiStasio +3
In this work, the solvation and electronic structure of the aqueous chloride ion solution was investigated using Density Functional Theory (DFT) based \textit{ab initio} molecular…
General Microscopic Model of Magnetoelastic Coupling from First-Principles
X. Z. Lu, Xifan Wu, H. J. Xiang
Magnetoelastic coupling, i.e., the change of crystal lattice induced by a spin order, is not only scientifically interesting, but also technically important. In this work, we propo…