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RESEARCH PAPER · Physical Chemistry Chemical Physics · 2017

Role of spin–orbit interaction on the nonlinear optical response of CsPbCO 3 F using DFT

E. Narsimha Rao, G. Vaitheeswaran, A.H. Reshak, S. Auluck

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Role of spin–orbit interaction on the nonlinear optical response of CsPbCO 3 F using DFTOriginalStructural, elastic, electronic and vibrational properties of a series of sulfates from first principles calculations15Structure-property correlations of bis(nitrofurazano) furazan(BNFF-1): A density functional theory study0Structure–Property Correlation Studies of Potassium 4,4′-Bis(dinitromethyl)-3,3′-azofurazanate: A Noncentrosymmetric Primary Explosive14Structural, Electronic, Stability, and Optical Properties of CsPb1–xSnxIBr2 Perovskites: A First-Principles Investigation28Thermoelectric performance of monolayer Bi2Te2Se of ultra low lattice thermal conductivity19Unexpected bowing band evolution in an all-inorganic CsSn 1−x Pb x Br 3 perovskite7Time-Domain Terahertz Spectroscopy and Density Functional Theory Studies of Nitro/Nitrogen-Rich Aryl-Tetrazole Derivatives17Exciton-driven giant nonlinear overtone signals from buckled hexagonal monolayer GaAs19Precise Phase Control of Large‐Scale Inorganic Perovskites via Vapor‐Phase Anion‐Exchange Strategy39First-principles study of electronic and optical properties of ternary compounds AuBX2 (X = S, Se, Te) and AuMTe2 (M = Al, In, Ga)58Different structural evolutions of inorganic perovskite CsGeI 329Anion Substitution Effects on the Structural, Electronic, and Optical Properties of Inorganic CsPb(I 1– x Br x ) 3 and CsPb(Br 1– x Cl x ) 3 Perovskites: Theoretical and Experimental Approaches59Electronic and Optical Properties of C4N2H14-Based Lead-Less Halide Perovskites Investigated by First Principles0Density Functional Theory Analysis of Structural, Electronic, and Optical Properties of Mixed-Halide Orthorhombic Inorganic Perovskites78The joint effect of spin–orbit coupling and atomistic disorder on bandgap evolution in inorganic CsSn1−xPbxI3 mixed perovskite3First‐Principles Investigation About Different Sequence of Stereochemical Activity and Birefringence in Antimony Halides2Structural and Electronic Effect Driven Distortions in Visible Light Absorbing Polar Materials ATa2V2O11 (A = Sr, Pb)2Large Exciton-Driven Linear and Nonlinear Optical Processes in Monolayers of Nitrogen Arsenide and Nitrogen Antimonide9First-Principles Calculations to Investigate the Effect of Van der Waals Interactions on the Crystal and Electronic Structures of Tin-Based 0D Hybrid Perovskites65Chemical Bonding Effects and Physical Properties of Noncentrosymmetric Hexagonal Fluorocarbonates ABCO3F (A: K, Rb, Cs; B: Mg, Ca, Sr, Zn, Cd)10Role of large Rashba spin-orbit coupling in second-order nonlinear optical effects of polar BiB3O627Influence of Sr doping on the photoelectronic properties of CsPbX 3 (X = Cl, Br, or I): a DFT investigation15Positive and Negative Contribution from Lead–Oxygen Groups and Halogen Atoms to Birefringence: A First Principles Investigation4The enhanced bandgap and birefringence of rare-earth phosphates XPO 4 (X = Sc, Y, La, and Lu): a first-principles investigation7The Spin–Orbit Effect on the Electronic Structures, Refractive Indices, and Birefringence of X2PO4I (X = Pb, Sn, Ba and Sr): A First-Principles Investigation6The electronic structures and optical properties induced by spin-orbit-coupling in LiPbPO4 compound6The effect of metal-to-ligand charge transfer on linear and nonlinear optical properties of hexaphyrin and metallo-hexaphyrins2The electronic structure and optical properties of BaBiBO4, a promising compound with high birefringence1The spin–orbit coupling induced stereochemical activity and nonlinear optical response in Pb2BO3X (X = Cl, Br, I)2The birefringence in orthorhombic and triclinic lead-iodates and the functional basic units' contribution: A first-principles investigation3Investigation of a Few Noble Metal Oxides with 17O Solid-State NMR Spectroscopy1The different response in band structures and optical properties induced by spin-orbit coupling in Ba3X2(PO4)4 (X = Sb and Bi): A first-principles investigation0Effect of Sb3+ doping on CsPbCl3 perovskites microstructure: Thermodynamic Stability, Electronic Properties and Optical Properties0The electronic structurs, refractive indices and Berry curvature induced by the spin-orbit coupling in BiOX compounds: A first-principles investigation0The electronic structures, refractive indices and Berry curvature induced by the spin-orbit coupling in BiOX compounds: A first-principles investigation0

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  1. Structural, elastic, electronic and vibrational properties of a series of sulfates from first principles calculations

    Journal of Physics and Chemistry of Solids · 2018-03-27

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  2. Structure-property correlations of bis(nitrofurazano) furazan(BNFF-1): A density functional theory study

    AIP conference proceedings · 2019-01-01

    Subrata Mondal, J. Prathap Kumar, E. Narsimha Rao, G. Vaitheeswaran

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  3. Structure–Property Correlation Studies of Potassium 4,4′-Bis(dinitromethyl)-3,3′-azofurazanate: A Noncentrosymmetric Primary Explosive

    The Journal of Physical Chemistry C · 2019-04-01

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  4. Structural, Electronic, Stability, and Optical Properties of CsPb1–xSnxIBr2 Perovskites: A First-Principles Investigation

    The Journal of Physical Chemistry C · 2019-08-02

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  5. Thermoelectric performance of monolayer Bi2Te2Se of ultra low lattice thermal conductivity

    Physics Letters A · 2019-08-05

    Bin Xu, Song Lian-gong, Gaohui Peng, Jing Zhang, Shanshan Ma, Yusheng Wang, Yuanxu Wang

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  6. Unexpected bowing band evolution in an all-inorganic CsSn 1−x Pb x Br 3 perovskite

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  7. Time-Domain Terahertz Spectroscopy and Density Functional Theory Studies of Nitro/Nitrogen-Rich Aryl-Tetrazole Derivatives

    ACS Omega · 2020-02-07

    Damarla Ganesh, E. Narsimha Rao, Mottamchetty Venkatesh, Nagarjuna Kommu, G. Vaitheeswaran, Akhila Kumar Sahoo, Anil Kumar Chaudhary

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  8. Exciton-driven giant nonlinear overtone signals from buckled hexagonal monolayer GaAs

    Physical review. B./Physical review. B · 2020-04-28

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  9. Precise Phase Control of Large‐Scale Inorganic Perovskites via Vapor‐Phase Anion‐Exchange Strategy

    Small · 2020-11-30

    Guobiao Cen, Yufan Xia, Chuanxi Zhao, Yongqing Fu, Yipeng An, Ye Yuan, Tingting Shi, Wenjie Mai

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  10. First-principles study of electronic and optical properties of ternary compounds AuBX2 (X = S, Se, Te) and AuMTe2 (M = Al, In, Ga)

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    Muhammad Shahzad Yaseen, Jifeng Sun, Hanjun Fang, G. Murtaza, David S. Sholl

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  11. Different structural evolutions of inorganic perovskite CsGeI 3

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  12. Anion Substitution Effects on the Structural, Electronic, and Optical Properties of Inorganic CsPb(I 1– x Br x ) 3 and CsPb(Br 1– x Cl x ) 3 Perovskites: Theoretical and Experimental Approaches

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    Hamid M. Ghaithan, Saif M. H. Qaid, Z.A. Alahmed, Mahmoud Hezam, A. Lyras, Mabrook S. Amer, Abdullah Saleh Aldwayyan

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  13. Electronic and Optical Properties of C4N2H14-Based Lead-Less Halide Perovskites Investigated by First Principles

    The Journal of Physical Chemistry C · 2021-08-30

    Jianing Liu, Wenzhu Li, Yuanyuan Zhao, Yong‐Qing Qiu

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  14. Density Functional Theory Analysis of Structural, Electronic, and Optical Properties of Mixed-Halide Orthorhombic Inorganic Perovskites

    ACS Omega · 2021-11-05

    Hamid M. Ghaithan, Z.A. Alahmed, Saif M. H. Qaid, Abdullah Saleh Aldwayyan

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  15. The joint effect of spin–orbit coupling and atomistic disorder on bandgap evolution in inorganic CsSn1−xPbxI3 mixed perovskite

    Journal of Applied Physics · 2022-02-02

    Yujia Gao, Tian Luo, Yufan Xia, Yuxuan Chen, Pengyi Liu, Tingting Shi, Weiguang Xie

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  16. First‐Principles Investigation About Different Sequence of Stereochemical Activity and Birefringence in Antimony Halides

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    Li Lü, Yanyan Qian, Xudong Leng, Xiuhua Cui, Haiming Duan, Ming‐Hsien Lee, Haibin Cao, Qun Jing

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  17. Structural and Electronic Effect Driven Distortions in Visible Light Absorbing Polar Materials ATa2V2O11 (A = Sr, Pb)

    The Journal of Physical Chemistry C · 2022-04-28

    Artem A. Babaryk, Ievgen V. Odynets, Álvaro Lobato, Alaa Adawy, José Manuel Recio, Santiago García‐Granda

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  18. Large Exciton-Driven Linear and Nonlinear Optical Processes in Monolayers of Nitrogen Arsenide and Nitrogen Antimonide

    The Journal of Physical Chemistry C · 2022-08-25

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  19. First-Principles Calculations to Investigate the Effect of Van der Waals Interactions on the Crystal and Electronic Structures of Tin-Based 0D Hybrid Perovskites

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    Hela Ferjani, Youssef Ben Smida, Yarub Al-Douri

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  20. Chemical Bonding Effects and Physical Properties of Noncentrosymmetric Hexagonal Fluorocarbonates ABCO3F (A: K, Rb, Cs; B: Mg, Ca, Sr, Zn, Cd)

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  21. Role of large Rashba spin-orbit coupling in second-order nonlinear optical effects of polar BiB3O6

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  22. Influence of Sr doping on the photoelectronic properties of CsPbX 3 (X = Cl, Br, or I): a DFT investigation

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  23. Positive and Negative Contribution from Lead–Oxygen Groups and Halogen Atoms to Birefringence: A First Principles Investigation

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  24. The enhanced bandgap and birefringence of rare-earth phosphates XPO 4 (X = Sc, Y, La, and Lu): a first-principles investigation

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  25. The Spin–Orbit Effect on the Electronic Structures, Refractive Indices, and Birefringence of X2PO4I (X = Pb, Sn, Ba and Sr): A First-Principles Investigation

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  26. The electronic structures and optical properties induced by spin-orbit-coupling in LiPbPO4 compound

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  29. The spin–orbit coupling induced stereochemical activity and nonlinear optical response in Pb2BO3X (X = Cl, Br, I)

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  34. The electronic structurs, refractive indices and Berry curvature induced by the spin-orbit coupling in BiOX compounds: A first-principles investigation

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  35. The electronic structures, refractive indices and Berry curvature induced by the spin-orbit coupling in BiOX compounds: A first-principles investigation

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