Publications
Below is a list of references for atom response theory, ARTATOP and its applications.
Atom Response Theory and ARTATOP
(1) X.Cheng, M.-H. Whangbo, G.-C. Guo, M. Hong, S. Deng, The Large Second-Harmonic Generation of LiCs2PO4 is caused by the Metal-Cation-Centered Groups . Angew. Chem. Int. Ed. 2018, 57, 3933-3937.
Linear Relationship
(2) X.Cheng, M.-H. Whangbo, M. Hong, S. Deng, Dependence of the second-harmonic generation response on the cell volume to band-gap ratio . Inorg. Chem. 2019, 58, 9572–9575.
(3) X.Cheng, Z. Li, X. Wu, M. Hong, M.-H. Whangbo, S. Deng, Key factors controlling the large second harmonic generation in nonlinear optical materials , ACS Appl. Mater. Interfaces, 2020, 12(8): 9434-9439.
Partition Method and Group Contribution
(4) Z. Cai, X. Cheng, M.-H. Whangbo, M. Hong, S. Deng, The partition principles for atom scale structure and its physical property: application to the nonlinear optical crystal material KBe2BO3F2 Phys. Chem. Chem. Phys 2020, 22, 19299–19306.
ARTATOP Applications
(5) S.-P Guo, X. Cheng, Z.-D. Sun, Y. Chi, B.-W Liu, X.-M. Jiang, S.-F. Li, H.-G. Xue, S. Deng, V. Duppel, J. Kӧhler, G.-C. Guo, Large SHG Effect and High LIDT Observed Coexisting in Gallium Selenide: a Simple but Perfect Case , Angew. Chem. Int. Ed. 2019, 131(24), 8171-8175.
(6) X. Cheng, M.-H. Whangbo, M. Hong, S. Deng, Atom Response Theory of Nonlinear Optical Responses and Its Applications . Chinese J. Struct. Chem. 2020, 39 (12), 2172─2181.
(7) R. Ye, X. Cheng, B.-W. Liu, X.-M. Jiang, L.-Q. Yang, S. Deng, G.-C. Guo, Strong nonlinear optical effect attained by atom-response-theory aided design in the Na2MIIMIV2Q6 (MII=Zn, Cd; MIV= Ge, Sn; Q= S, Se) chalcogenide system , J Mater. Chem. C, 2020, 8(4): 1244-1247.
(8) M. Jia, X. Cheng, M.-H. Whangbo, M. Hong, S. Deng, Second harmonic generation responses of KH2PO4: importance of K and breaking down of Kleinman symmetry , RSC Adv. 2020, 10, 26479–26485.
(9) X. Cheng, Y. Zhang, L. Liu, X. Wang, M. H. Whangbo, J. Lin, S. Deng, Structure and Origin of the Second-Harmonic Generation Response of Nonlinear Optical Material Sr2Be2B2O7 , J Phys. Chem. Lett. 2021, 12, 11399-11405.
(10) T. Yang, X. Huang, X. Cheng, P. A. Maggard, M.-H. Whangbo, C. Luan, S. Deng, Prediction of Large Second Harmonic Generation in the Metal-Oxide/Organic Hybrid Compound CuMoO3(p2c), Symmetry , Symmetry 2022, 14, 824.
(11) W.-D. Yao, X. Cheng, S.-P. Guo, M.-H. Whangbo, B. Ding, S. Deng, Phase Competition and Strong SHG Responses of the Li2MIIMIVSe4 Family: Atom Response Theory Predictions versus Experimental Results , Chem. Mater. 2023, 35, 1159-1167.
(12) B. Almoussawi, W.-D. Yao, S.-P. Guo, M.-H. Whangbo, V. Dupray, S. Clevers, S. Deng, H. Kabbour, Negative second harmonic response of Sn4+ in the fresnoite oxysulfide Ba2SnSSi2O7, , Chem. Mater. 2022, 34, 4375-4383.
(13) X. Cheng, S. Muthukrishnan, H. Mi, S. Deng, G. Serdaroğlu, R. Vidya, A. Stroppa, Mixed Organic Cation in Chiral Two-Dimensional Organic–Inorganic Hybrid Metal Halides─An Ab Initio Study of Nonlinear Optical (NLO) Properties, , J Phys. Chem. C 2024, 128, 11392-11400.
(14) B. Ding, X. Cheng, H. Mi, J. Kohler, Q. Yang, T. Yang, S. Deng, Insight into the Origin of Second Harmonic Generation and Rational Design in the Metal Halide Borates , Inorg. Chem. 2025, 64, 1153−1163.
(15) X. Cheng, V. Trinquet, B. Ding, G.-M. Rignanese, X. Gonze, S. Deng, Second-Harmonic Generation Response in Nitridophosphates MP2N4 (M = Ge, Sn, Pb) and the Role of Stereochemically Active Lone Pairs , Chem. Mater. 2025, 37, 3709.