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RESEARCH PAPER · Physical Chemistry Chemical Physics · 2013

Linear, non-linear optical susceptibilities and the hyperpolarizability of the mixed crystals Ag0.5Pb1.75Ge(S1−xSex)4: experiment and theory

A.H. Reshak, Yuri Kogut, A.O. Fedorchuk, Oksana Zamurueva, G.L. Myronchuk, O.V. Parasyuk, Hussin Kamarudin, S. Auluck, Kazimierz J. Plucinski, Jiří Bíla

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Linear, non-linear optical susceptibilities and the hyperpolarizability of the mixed crystals Ag0.5Pb1.75Ge(S1−xSex)4: experiment and theoryOriginalDispersion of the second harmonic generation in GaNxAs1−x (x=0.25, 0.5, 0.75) alloys7Ba8Sn4S15: A Strong Second Harmonic Generation Sulfide with Zero-Dimensional Crystal Structure106Characterization of optical quality of GaSe:Al crystals by exciton absorption peak parameters11Synthesis, structural aspects and nonlinear optical properties of novel phthalimide derivatives: theoretical and experimental approach2SHG Materials SnGa4Q7 (Q = S, Se) Appearing with Large Conversion Efficiencies, High Damage Thresholds, and Wide Transparencies in the Mid-Infrared Region141Designing the syntheses and photophysical simulations of noncentrosymmetric compounds17Ground state and electronic structures of the series Li2Cu1−xSxSb with (x = 0, 1/8, 2/8, 3/8, 4/8, 5/8, 6/8, 7/8, 1)1Specific features of electronic structures and optical susceptibilities of g-BC 3 and t-BC 3 phases8Synthesis and characterization of a new mid-infrared transparent compound: acentric Ba 5 In 4 Te 4 S 713The influence of replacing the pnicogens As by Sb on the optical properties of the Zintl phases Ba2Cd2Pn3 (Pn = As and Sb)2Comparison of the electronic band structures of LiCaAlF6and LiSrAlF6ultraviolet laser host media from ab initio calculations15Electronic structure and optical properties of RbPb2Br539A library of dimeric and trimeric phthalonitriles linked by a single aromatic ring: comparative structural and DFT investigations20Structural and electronic properties of the heterointerfaces for Cu 2 ZnSnS 4 photovoltaic cells: a density-functional theory study11H2S adsorption on graphene in the presence of sulfur: A density functional theory study84Stabilities, Electronic and Optical Properties of SnSe 2(1– x ) S 2 x Alloys: A First-Principles Study53Revealing the origin of the strong second harmonic generation of Li2CdXS4 and Li2CdXS4 (X = Ge or Sn)8Investigation of electronic structure, magnetic properties and thermal properties of the new half-metallic ferromagnetic full-Heusler alloys Cr2GdSi1−xGex: An ab-initio study45The electronic structure, elastic and optical properties of Cu2ZnGe(SexS1 − x)4 alloys: density functional calculations6Electronic theoretical study of the influences of O adsorption on the electronic structure and optical properties of graphene13Structural, electronic and magnetic properties of 3d metal trioxide clusters-doped monolayer graphene: A first-principles study39A first-principles study on alkaline earth metal atom substituted monolayer boron nitride (BN)80Lithium borate Li 3 B 5 O 8 (OH) 2 with large second harmonic generation and a high damage threshold in the deep-ultraviolet spectral range16Manipulating intrinsic behaviors of graphene by substituting alkaline earth metal atoms in its structure65First principles study of structural and magnetic properties of transition metal nitrides TMN (TM = Cr, Mn)13Electron-phonon interaction and superconductivity in the multiband superconductor β-Bi2Pd5Theoretical perspective on structural, electronic and magnetic properties of 3d metal tetraoxide clusters embedded into single and di-vacancy graphene40Investigation of Iron-based double perovskite oxides on the magnetic phase stability, mechanical, electronic and optical properties via first-principles calculation133Optical properties of (Pb 1- x Mn x S) 1- y Fe y materials from first-principles calculations62A structural and electronic property of GaAs and Ge and super-lattice GaAs / Ge (001)2Structural, electronic, and magnetic behaviors of 5d transition metal atom substituted divacancy graphene: A first-principles study9Photocatalytic water-splitting solar-to-hydrogen energy conversion: Novel LiMoO 3 (IO 3 ) molybdenyl iodate based on WO 3 -type sheets11Ab initio study of magnetism and interaction of graphene with the polar MnO(111) surface6Photocatalytic water splitting solar-to-hydrogen energy conversion: Perovskite-type hydride XBeH3 (X = Li or Na) as active photocatalysts28Theoretical study of optoelectronic and thermodynamic properties of molecule 4-[2-(2-N,N-dihydroxy amino thiophene)vinyl]benzanamine: Influence of hydroxyl position47Structural, elastic and electronic properties of Ir-based carbides-antiperovskites Ir 3 M C ( M = Ti, Zr, Nb and Ta) as predicted from first-principles calculations14CaCoSO diluted magnetic antiferromagnet semiconductor as efficient thermoelectric materials3Ab initio calculations for structural, electronic and magnetic behaviors of nitrogenized monolayer graphene decorated with 5d transition metal atoms13Photophysical, transport and structure properties of Tl10Hg3Cl16 single crystals: Novel photocatalytic water-splitting solar-to-hydrogen energy conversion10Novel borate CsZn2B3O7 single crystal with large efficient second harmonic generation in deep-ultraviolet spectral range43Investigation on native defects of α-MgAgSb and its effects on thermoelectric properties using first principles calculations11First-principles investigations of phase stability, mechanical, thermal and optical properties of Ti3(Al1-Si )C2 solid solutions17Site preference, structural and magnetic properties of La3Co29−Ni Si4B10 predicted by first-principles calculations1Structural and elastic properties of AIBIIIC 2 VI semiconductors21Novel ternary semiconductor CdLa2X4 (X=S or Se) single crystal with efficient second harmonic generation in the visible spectral range11First-principles study on silicon atom doped monolayer graphene48Ab initio GGA+U investigations of the electronic properties and magnetic orderings in Mn, Gd doped ZB/WZ structural CdSe16H2S adsorption and dissociation on NH-decorated graphene: A first principles study42Sulfide oxide XZnSO (X = Ca or Sr) as novel active photocatalytic water splitting solar-to-hydrogen energy conversion40Novel photocatalytic water splitting solar-to-hydrogen energy conversion: CdLa 2 S 4 and CdLa 2 Se 4 ternary semiconductor compounds22Effective approach for reducing the migration of ions and improving the stability of organic–inorganic perovskite solar cells30Ab initio LSDA+U Study of Optical Properties of RVO4 (R = Eu, Ho, Lu) Compounds3A novel photocatalytic water splitting solar-to-hydrogen energy conversion: Non-centro-symmetric borate CsZn2B3O7 photocatalyst21Numerical study of the electronic structure, elastic and optical properties of defect quaternary semiconductor CuGaSnSe43Investigations of optical and thermoelectric response of direct band gap Ca3XO (X = Si, Ge) anti-perovskites stabilized in cubic and orthorhombic phases22Two-photon absorption in undoped LiTaO3 crystals50Manipulation of inherent characteristics of graphene through N and Mg atom co-doping; a DFT study35Ab-initio investigations on physisorption of alkaline earth metal atoms on monolayer hexagonal boron nitride (h-BN)28Phase transition in BaThO3 from Pbnm to Ibmm turn 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effects and new important ultra-refraction property15Tunable optical properties and DFT calculations of RE3+ codoped LaBO3 phosphors17Design of novel inorganic alkaline earth metal doped aluminum nitride complexes (AEM@Al12N12) with high chemical stability, improved electronic properties and large nonlinear optical response47Properties of monolayer black phosphorus affected by uniaxial strain7A density functional theory (DFT) study of the doping effect on 2-cyano-3- [4 (diphenylamino) phenyl] acrylic acid20First-principles study on electronic and optical properties of S, N single-doped and S-N co-doped ZnO25Novel topological nodal lines and exotic drum-head-like surface states in synthesized CsCl-type binary alloy TiOs51Half-metallic behavior and magnetic proprieties of the quaternary Heusler alloys YFeCrZ (Z=Al, Sb and Sn)59Sphere-like Eu12 and (EuX)12 (X=N,O, and S) clusters with ultrahigh magnetic moments5Structural electronic and dynamic properties of Li3Bi and Li2NaBi11Tuning the mechanical and electronic properties and carrier mobility of phosphorene via family atom doping: a first-principles study22Electronic and optical properties of gyrotropic α-Hg3S2Cl2: insights from an ab initio study4Photocatalytic mineralization of disperse red 167.1 by cubic Cu2O nanoparticles: Experimental and theoretical approach8Large Second Harmonic Generation in Elemental α-Sb and α-Bi Monolayers27An Unprecedented Antimony(III) Borate with Strong Linear and Nonlinear Optical Responses224An Unprecedented Antimony(III) Borate with Strong Linear and Nonlinear Optical Responses42Silver-graphene quantum dots based electrochemical sensor for trinitrotoluene and p-nitrophenol91Investigation of the structural and electronic properties of InP1-xSbx alloy for mid-infrared optoelectronic applications: A TB-mBJ DFT study4Adamanzane based alkaline earthides with excellent nonlinear optical response and ultraviolet transparency67A prediction of a new porous metallic carbon allotrope with an sp2 hybridized network: cP-C2414Structural, electronic and optical properties of In2O3: a density functional study11Structural, optical, laser damage, NLO and theoretical analysis of l-histidine l-aspartate monohydrate crystals27Thermodynamic evidence of α-Al heterogeneous nucleation on Al2MgC2 and the interfacial bonding mechanism: A first-principles study9Theoretical study of structural, electronic, dynamic and thermodynamic properties of Ni2FeAl and Ni2CoAl alloys9Lithium metal hydrides (Li2CaH4 and Li2SrH4) for hydrogen storage; mechanical, electronic and optical properties168Study of electronic structure, optoelectronics, linear and nonlinear optical properties and chemical descriptors of dibromodinitrofluorescein isomers in gasphase and solvent media using abinitio and DFT methods36Theoretical insights into the origin of highly efficient photocatalyst NiO/NaTaO3 for overall water splitting20Janus alkaline earthides with excellent NLO response from sodium and potassium as source of excess electrons; a first principles study36Tunable Second Harmonic Generation in Antiferromagnetic Photonic Crystal with Graphene0Pressure-induced structural stability of alkali trihydrides and H2-desorption occurrence: Ab initio study for hydrogen storage improvement26First-principles insights on the stability, linear and nonlinear optical properties of new potential thioborates AgBS2, CuBS21NLO response as a function of structural water presence: A comparative experimental (UV-vis) and DFT (structural, NPA, MEP) study on Cs2Ni(SeO4)2•4H2O and Cs2Ni(SeO4)220Experimental and theoretical investigation of the electronic, magnetic, and optical properties of a new oxyphosphate, Ni0.25Mn0.25TiO(PO4)7Ab Initio Investigation of Structural, Electronic, Magnetic and Mechanical Properties of Fe2NiAl1−xGaxNew Heusler Alloys2Study of the impact due to spin-orbit coupling effect on the optical properties of InP1−xSbx alloys in mid-infrared applications: A DFT approach4DFT study of the enhancement of physico-chemical, nonlinear and optoelectronic properties of the 2-cyano-3-[4(diphenylamino) phenyl] acrylic acid molecule by doping with the potassium atom8Cation exchange in Ni–Cu–Zn aluminate spinels revealed by EXAFS8Remarkable enhancement in sensor ability of polyaniline upon composite formation with ZnO for industrial effluents6First principle study of band gap nature, spontaneous polarization, hyperfine field and electric field gradient of desirable multiferroic bismuth ferrite (BiFeO3)41Ab initio calculation of structural, electronic, and optical properties of TlxGa1-xAs ternary alloys3AlGaN double-walled nanotubes as ammonia gas sensor6Electric-field- and strain-induced adjustability of vdW heterostructure of g-ZnO/2H-TiS2 for optoelectronic applications30Structural, electronic and mechanical properties of AgIn1−XGaXS2 (X = 0, 0.25, 0.50, 0.75, 1) chalcogenides7Insight into rare earth yttrium and nitrogen co-decorated graphene as a promising material for NO detection12Theoretical study of Zr doping on the stability, mechanical, electronic and optical properties of Cs2TiI638First-principle calculations of structural and optoelectronic properties of cubic CdxZn1−xSySe1−y quaternary alloys with modified Becke–Johnson (mBJ) functional0Determination of the structural, electronic, optoelectronic and thermodynamic properties of the methylxanthine molecules theophylline and theobromine15Anisotropic optical properties of single Si2Te3 nanoplates17Surface functionalization of twisted graphene C32H15 and C104H52 derivatives with alkalis and superalkalis for NLO response; a DFT study55Single crystal growth and the electronic structure of Rb2Na(NO3)3: Experiment and theory15Electronic and optical properties of Quasi-1D barium zinc chalcogenides Ba 2 ZnX 3 ( X = S , Se , Te ) : A DFT approach18Ab initio study of the thermodynamic, electronic and optical properties of WC (Bh) phase ZnO under pressure9Cationic and anionic composition-dependent mechanical and thermal properties of zinc-blende specimens under ${\hbox {Mg}}_{x} {\hbox {Zn}}_{1\hbox {-}x} {\hbox {S}}_{y} {\hbox {Se}}_{1\hbox {-}y}$ quaternary system: calculations with density functional FP-LAPW scheme0Crystal structures and superconductivity of lithium and fluorine implanted gold hydrides under high pressures7Structural, mechanical, electronic and optical properties of half-metallic XFeSi2O6 (X = Li, Na, K) clinopyroxenes: A first-principles investigation13A polar Bi2CaB2O7 photocatalyst: Synthesis, properties and photocatalytic mechanism12First-principles calculations of structural, elastic, electronic, and optical properties of CaYP (Y = Cu, Ag) Heusler alloys90First-principles calculations of structural, electronic and optical properties of CdTexS1-x and Cd1-xZnxS ternary alloys19Theoretical investigation of structural, electronic, elastic, magnetic, thermodynamic, and thermoelectric properties of Ru2MnNb Heusler alloy: FP-LMTO method80A Noncentrosymmetric Polymorph of LuRuGe5Removal of nitrous and carbon mono oxide from flue gases by Si-coordinated nitrogen doped C60-fullerene: A DFT approach21First principles study on mechanical properties, thermal properties and hydrogen behavior of transition metal-doped V-Cr-M ternary alloys6Experimental and numerical simulation of deposition time effect on ZnS thin films for CZTS-based solar cells31Essential effect of proton coupled electron sequent transfer on photocatalytic water complete dissociation: A DFT study13DFT study of new organic materials based on PEDOT and 4-[2-(2-N, N-dihydroxy amino thiophene) vinyl] benzenamine7Synthesis of Europium doped bismuth vanadium oxide in order to enhance electrical performance for energy generation devices and its DTFT band calculations0Structural, Mechanical, Electronic and Optical Properties of KNaY (Y = S, Se and Te) as Ferroelectric Compounds1A DFT investigation into the effects of As-doping on the electronic structure and electrochemical activity of pyrite (FeS2)15Calcium hafnate perovskite from an insulator to a semiconductor for photovoltaic and photocatalytic hydrogen production from water splitting applications36Sc2CF2/Janus MoSSe heterostructure: A potential Z-scheme photocatalyst with ultra-high solar-to-hydrogen efficiency89DFT aspects of the elastic, mechanical, magnetic, thermodynamic and optical properties of Ce3XY perovskites21First-principle calculations to investigate structural, electronic, optical, thermodynamic, and thermoelectric properties of ABO3 (A=Cs, Rb and B= Ta, Nb) compounds44Pressure induced structural, electronic and optical properties of wurtzite beryllium monoxide (w-BeO) from first-principle calculations4Structural study, Oxytetracycline electrochemical sensing property and molecular docking analysis of a novel synthesized non-centrosymmetric hybrid compound, (C9H11N2O5)2(NO3)23Layer-effects on electrical and photovoltaic properties of Aurivillius-type Srn-3Bi4TinO3n+3 (n = 3, 5) films grown by pulsed laser deposition1Experimental and theoretical investigations of Ethyltriphenylphosphonium bromide dihydrate crystal for optical applications1

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  2. Ba8Sn4S15: A Strong Second Harmonic Generation Sulfide with Zero-Dimensional Crystal Structure

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  4. Synthesis, structural aspects and nonlinear optical properties of novel phthalimide derivatives: theoretical and experimental approach

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  5. SHG Materials SnGa4Q7 (Q = S, Se) Appearing with Large Conversion Efficiencies, High Damage Thresholds, and Wide Transparencies in the Mid-Infrared Region

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  6. Designing the syntheses and photophysical simulations of noncentrosymmetric compounds

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  9. Synthesis and characterization of a new mid-infrared transparent compound: acentric Ba 5 In 4 Te 4 S 7

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  10. The influence of replacing the pnicogens As by Sb on the optical properties of the Zintl phases Ba2Cd2Pn3 (Pn = As and Sb)

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  11. Comparison of the electronic band structures of LiCaAlF6and LiSrAlF6ultraviolet laser host media from ab initio calculations

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  13. A library of dimeric and trimeric phthalonitriles linked by a single aromatic ring: comparative structural and DFT investigations

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  24. Manipulating intrinsic behaviors of graphene by substituting alkaline earth metal atoms in its structure

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  32. Photocatalytic water-splitting solar-to-hydrogen energy conversion: Novel LiMoO 3 (IO 3 ) molybdenyl iodate based on WO 3 -type sheets

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  33. Ab initio study of magnetism and interaction of graphene with the polar MnO(111) surface

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  34. Photocatalytic water splitting solar-to-hydrogen energy conversion: Perovskite-type hydride XBeH3 (X = Li or Na) as active photocatalysts

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  35. Theoretical study of optoelectronic and thermodynamic properties of molecule 4-[2-(2-N,N-dihydroxy amino thiophene)vinyl]benzanamine: Influence of hydroxyl position

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  36. Structural, elastic and electronic properties of Ir-based carbides-antiperovskites Ir 3 M C ( M = Ti, Zr, Nb and Ta) as predicted from first-principles calculations

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  37. CaCoSO diluted magnetic antiferromagnet semiconductor as efficient thermoelectric materials

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  38. Ab initio calculations for structural, electronic and magnetic behaviors of nitrogenized monolayer graphene decorated with 5d transition metal atoms

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  39. Photophysical, transport and structure properties of Tl10Hg3Cl16 single crystals: Novel photocatalytic water-splitting solar-to-hydrogen energy conversion

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  40. Novel borate CsZn2B3O7 single crystal with large efficient second harmonic generation in deep-ultraviolet spectral range

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  41. Investigation on native defects of α-MgAgSb and its effects on thermoelectric properties using first principles calculations

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  42. First-principles investigations of phase stability, mechanical, thermal and optical properties of Ti3(Al1-Si )C2 solid solutions

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  43. Site preference, structural and magnetic properties of La3Co29−Ni Si4B10 predicted by first-principles calculations

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  44. Structural and elastic properties of AIBIIIC 2 VI semiconductors

    Indian Journal of Physics · 2017-07-27

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  45. Novel ternary semiconductor CdLa2X4 (X=S or Se) single crystal with efficient second harmonic generation in the visible spectral range

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  46. First-principles study on silicon atom doped monolayer graphene

    Physica E Low-dimensional Systems and Nanostructures · 2017-09-20

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  47. Ab initio GGA+U investigations of the electronic properties and magnetic orderings in Mn, Gd doped ZB/WZ structural CdSe

    Computational Materials Science · 2017-10-12

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  48. H2S adsorption and dissociation on NH-decorated graphene: A first principles study

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  49. Sulfide oxide XZnSO (X = Ca or Sr) as novel active photocatalytic water splitting solar-to-hydrogen energy conversion

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  50. Novel photocatalytic water splitting solar-to-hydrogen energy conversion: CdLa 2 S 4 and CdLa 2 Se 4 ternary semiconductor compounds

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