The Large Second-Harmonic Generation of LiCs2 PO4 is caused by the Metal-Cation-Centered Groups

Deep-Ultraviolet Transparent Cs2LiPO4 Exhibits an Unprecedented Second Harmonic Generation

(2016) Yaoguo Shen et al.   CHEMISTRY OF MATERIALS

A New Deep-Ultraviolet Transparent Orthophosphate LiCs2PO4 with Large Second Harmonic Generation Response

(2016) Lin Li et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Microscopic Origins of Optical Second Harmonic Generation in Noncentrosymmetric–Nonpolar Materials

(2014) Antonio Cammarata et al.   CHEMISTRY OF MATERIALS

Computational design of inorganic nonlinear optical crystals based on a genetic algorithm

(2014) Zhenxing Fang et al.   CRYSTENGCOMM

First-Principles Characterization of the P21ab Ferroelectric Phase of Aurivillius Bi2WO6

(2014) Hania Djani et al.   Journal of Physical Chemistry C

Deep-Ultraviolet Transparent Phosphates RbBa2(PO3)5 and Rb2Ba3(P2O7)2 Show Nonlinear Optical Activity from Condensation of [PO4]3– Units

(2014) Sangen Zhao et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Designing a Deep-Ultraviolet Nonlinear Optical Material with a Large Second Harmonic Generation Response

(2013) Hongping Wu et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Optimized norm-conserving Vanderbilt pseudopotentials

(2013) D. R. Hamann   PHYSICAL REVIEW B

The role of dipole moment in determining the nonlinear optical behavior of materials: ab initio studies on quaternary molybdenum tellurite crystals

(2013) Xingxing Jiang et al.   Journal of Materials Chemistry C

Crystal Orbital Hamilton Population (COHP) Analysis As Projected from Plane-Wave Basis Sets

(2011) Volker L. Deringer et al.   JOURNAL OF PHYSICAL CHEMISTRY A

ABINIT: First-principles approach to material and nanosystem properties

(2009) X. Gonze et al.   COMPUTER PHYSICS COMMUNICATIONS