107 citations · 159 across the 4 of their papers we have counts for
4 papers
Mixed Organic Cation in Chiral Two-Dimensional Organic-Inorganic Hybrid Metal Halides: An ab-initio Study of Nonlinear Optical (NLO) Properties
Xiyue Cheng, S. Muthukrishnan, Hanxiang Mi +4
The mixing of organic cations represents yet another direction to explore in the field of chiral organic-inorganic hybrid metal halides (OIHMH). Here, we perform structural optimiz…
Interband electron pairing for superconductivity from the breakdown of the Born-Oppenheimer approximation
Myung-Hwan Whangbo, Shuiquan Deng, Jürgen Köhler +1
The origin of interband electron pairing responsible for enhancing superconductivity and the factors controlling its strength were examined. We show that the interband electron pai…
Large second harmonic generation of LiCs2PO4 caused by the metal-cation-centered groups
Xiyue Cheng, Myung-Hwan Whangbo, Guo-Cong Guo +2
We evaluated the individual atom contributions to the second harmonic generation (SHG) coefficients of LiCs2PO4 (LCPO) by introducing the partial response functionals on the basis…
Electronic Structure and Lattice dynamics of NaFeAs
Shuiquan Deng, Jürgen Köhler, Arndt Simon
The similarity of the electronic structures of NaFeAs and other Fe pnictides has been demonstrated on the basis of first-principle calculations. The global double-degeneracy of ele…