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RESEARCH PAPER · Solid State Communications · 2009

First-principles study of structural, electronic, and optical properties of

Hai Wang, Haitao Huang, Biao Wang

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First-principles study of structural, electronic, and optical properties ofOriginalFirst-principles study of the ferroelectric and nonlinear optical properties of the LiNbO3-type ZnSnO366First‐Principles Studies on Novel Polar Oxide ZnSnO3; Pressure‐Induced Phase Transition and Electric Properties56Structural identification, electronic and optical properties of ZnSnO3: First principle calculations39First-principles study of the structural, elastic, electronic, optical and thermodynamic properties of the cubic perovskite CsCdCl3 under high pressure74Structural, electronic and optical properties of BiFeO3 studied by first-principles131First-principles calculations for elastic and electronic properties of ZnSnO3 under pressure32Energetic stability, structural transition, and thermodynamic properties of ZnSnO341Calculation of physical properties of the cubic perovskite-type oxide using the PP-PW method based on the DFT theory11Investigations of diffusion behaviour in Al-doped zinc oxide and zinc stannate coatings25Ultrahigh Sensitive Piezotronic Strain Sensors Based on a ZnSnO 3 Nanowire/ Microwire †,‡ Cheng-YingChen, †,^ YanZhang, † Kuan-HsuehChen, ‡ YaYang, † YoufanHu, † Jr-HauHe, ^ and0Lead-Free Nanogenerator Made from Single ZnSnO3 Microbelt140Ultrahigh Sensitive Piezotronic Strain Sensors Based on a ZnSnO 3 Nanowire/Microwire197Electronic, magnetic and dielectric properties of multiferroic MnTiO324Effect of solid inorganic salts on the formation of cubic-like aggregates of ZnSnO3 nanoparticles in solventless, organic-free reactions and their gas sensing behaviors17Hierarchical Assembly of Multifunctional Oxide-based Composite Nanostructures for Energy and Environmental Applications36Dielectric properties of a polar ZnSnO3 with LiNbO3-type structure47Thermodynamic stability of various phases of zinc tin oxides from ab initio calculations30Design of red/green emissive lanthanide activated nano-materials by supersonic and microwave co-irradiations5Fabrication and Properties of ZnSnO3 piezoelectric Films Deposited by a Pulsed Laser Deposition0Giant Birefringence in Layered Compound LaOBiS 28Transparent conducting properties of SrSnO3 and ZnSnO386Amorphous ZnO-Based Compounds as Thermoelectrics22Atomic and electronic structures of I-V-VI2 ternary chalcogenides47Shift of indirect to direct bandgap and thermoelectric response of the cubic BiScO3 via DFT-mBJ studies84First-principles calculations of structural, elastic, and electronic properties of trigonal ZnSnO3 under pressure39First principles study on the structural, magnetic, electronic and optical properties of un-doped and La-doped BiFe0.75Mn0.125Ti0.125O314A retrospect on the role of piezoelectric nanogenerators in the development of the green world55Synthesis and characterization of bi-component ZnSnO 3 /Zn 2 SnO 4 (perovskite/spinel) nano-composites for photocatalytic degradation of Intracron Blue: Structural, opto-electronic and morphology study43Three-dimensional weft-knitted textile fabrics-based capacitors14Durability of transparent oleophobic coatings deposited by magnetron PVD2First principle investigations of the Pbnm phase BiFeO3, BiFe0.875Mn0.125O3 and Bi0.875X0.125Fe0.875Mn0.125O3 (XBFM) (X = Ce, Gd, Lu)5High-mobility field-effect transistor based on crystalline ZnSnO3 thin films9First-Principles Study on Optical and Thermodynamic Behaviour of Multiferroic BiFeO3 Using LSDA+ U and TB-mBJ Methods11Thin-film stabilization of LiNbO3-type ZnSnO3 and MgSnO3 by molecular-beam epitaxy33Current State of Studies on Synthesis and Application of Zinc Stannate (Review)30First-principles investigation of structural, elastic, thermodynamic, electronic and optical properties of lead-free double perovskites halides: Cs2LiYX6 (X = Br, I)121Structural, elastic, thermodynamic, electronic, optical and thermoelectric properties of MgLu2X4 (X= S, Se) spinel compounds from ab-initio calculations80A density functional theory study of the structural, electronic, and optical properties of XGaO3 (X = V, Nb) perovskites for optoelectronic applications41The study of electronics, optoelectronics, thermoelectric, and mechanical properties of Zn/CdSnO3 perovskites35Surface modified hybrid ZnSnO3 nanocubes for enhanced piezoelectric power generation and wireless sensory application64Electronic Structure, Pdos, Optical Properties, and Elastics Constant Calculation of Alkali (Li, Rb, and Cs) Doped Kdp Single Crystals2First-principles calculation of the electronic structure, elastic and optical properties of LiSn2N3 nitrogen base stable perovskite semiconductor material23Zinc stannate microcubes with an integrated microheater for low-temperature NO 2 detection5Defective Sn-Zn perovskites through bio-directed routes for modulating CO2RR40Enhancement in photocurrent conversion efficiency via recrystallization of zinc tin hydroxide nanostructures20Structural Characteristics, Stability, and Electronic Properties of 001 Surface with Point Defects of Zinc Stannate: A First-Principle Study4Comprehensive review of micro/nanostructured ZnSnO 3 : characteristics, synthesis, and diverse applications44Stability and electronic properties of low-index surfaces of zinc stannate modulated by vacancy defect: A first-principle study4First-principles study of ZnSn1−xTaxO3 (x=2.5% and x=5%) for opto-electronics and electronic structure properties2Synthesis and photoelectrochemical properties of ZnSnO3 nano-cubes based thin film0Nonlinear optics at epsilon near zero: From origins to new materials61First-principles investigation of structural, electronic, optical, mechanical, and phonon properties of Pb- and Sn-based cubic oxide perovskites for optoelectronic applications15The quest of novel materials for renewable energy: A DFT approach of tuning the physical attributes of KInX3 (X=F, Cl, Br, I) perovskites17MoSe2/BP heterobilayers with vacancy defects enhancing photovoltaic properties: A first-principles study1First-Principles Simulation of SrReN₃ Nitrogen-Based Perovskite Insights into Structural, Electronic, Thermoelectric, Optical, and Mechanical Properties for Next-Generation Materials12High-performance oxide perovskites CoAlO3 and CrAlO3: a comprehensive DFT analysis for optoelectronic systems0Multifunctional potential of SrMoN 3 nitride perovskite: A DFT study of structural, optical, electronic, thermoelectric, phonon, thermodynamic and mechanical properties4Radiation‐Tolerant Properties of Mg 2 XN 3 (X = Nb, Sb) Nitrides: A First‐Principles Study Toward Ion Beam‐Driven Functional Applications1SrTcN 3 Nitride Perovskite: A First‐Principles Investigation of Electronic, Optical, Thermoelectric, Phonon, Thermodynamic, and Mechanical Properties1Pressure-induced tuning of the physical properties of BaSnO3: first-principles calculations0

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  1. First-principles study of the ferroelectric and nonlinear optical properties of the LiNbO3-type ZnSnO3

    Physical Chemistry Chemical Physics · 2010-01-01

    Jie Zhang, K.L. Yao, Z.L. Liu, Guoying Gao, Zhaoyu Sun, Shuaiwei Fan

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  2. First‐Principles Studies on Novel Polar Oxide ZnSnO3; Pressure‐Induced Phase Transition and Electric Properties

    Advanced Materials · 2010-05-05

    Masanobu Nakayama, Masayuki Nogami, Masashi Yoshida, Tetsuhiro Katsumata, Yoshiyuki Inaguma

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  3. Structural identification, electronic and optical properties of ZnSnO3: First principle calculations

    Computational Materials Science · 2010-06-29

    Huiyang Gou, Faming Gao, Jingwu Zhang

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  4. First-principles study of the structural, elastic, electronic, optical and thermodynamic properties of the cubic perovskite CsCdCl3 under high pressure

    Solid State Communications · 2010-08-03

    Brahim Ghebouli, Mohamed Amine Ghebouli, Messaoud Fatmi, Abdelmadjid Bouhemadou

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  5. Structural, electronic and optical properties of BiFeO3 studied by first-principles

    Journal of Alloys and Compounds · 2010-10-30

    Kun Liu, Huiqing Fan, Pengrong Ren, Chao Yang

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  6. First-principles calculations for elastic and electronic properties of ZnSnO3 under pressure

    Physica B Condensed Matter · 2010-12-09

    Ni-Na Ge, Chunmei Liu, Yan Cheng, Xiang-Rong Chen, Guang‐Fu Ji

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  7. Energetic stability, structural transition, and thermodynamic properties of ZnSnO3

    Applied Physics Letters · 2011-02-28

    Huiyang Gou, Jingwu Zhang, Zhiping Li, Gongkai Wang, Faming Gao, Rodney Charles Ewing, Jie Lian

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  8. Calculation of physical properties of the cubic perovskite-type oxide using the PP-PW method based on the DFT theory

    Solid State Communications · 2011-04-14

    Mohamed Amine Ghebouli, Brahim Ghebouli, Messaoud Fatmi, Abdelmadjid Bouhemadou

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  9. Investigations of diffusion behaviour in Al-doped zinc oxide and zinc stannate coatings

    Thin Solid Films · 2011-08-29

    Justyna Kulczyk‐Malecka, Peter James Kelly, Glen T. West, Gregory C. B. Clarke, John Ridealgh

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  10. Ultrahigh Sensitive Piezotronic Strain Sensors Based on a ZnSnO 3 Nanowire/ Microwire †,‡ Cheng-YingChen, †,^ YanZhang, † Kuan-HsuehChen, ‡ YaYang, † YoufanHu, † Jr-HauHe, ^ and

    Unknown journal · 2012-01-01

    Zhong Lin Wang

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  11. Lead-Free Nanogenerator Made from Single ZnSnO3 Microbelt

    ACS Nano · 2012-04-06

    Jyh Ming Wu, Chen Guang Xu, Yan Zhang, Zhong Lin Wang

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  12. Ultrahigh Sensitive Piezotronic Strain Sensors Based on a ZnSnO 3 Nanowire/Microwire

    ACS Nano · 2012-04-08

    Jyh Ming Wu, Cheng–Ying Chen, Yan Zhang, Kuan-Hsueh Chen, Ya Feng Yang, Youfan Hu, Jr‐Hau He, Zhong Lin Wang

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  13. Electronic, magnetic and dielectric properties of multiferroic MnTiO3

    Journal of materials research/Pratt's guide to venture capital sources · 2012-04-24

    Xiaohui Deng, Wei Ming Lu, Hai Wang, Haitao Huang, Jiyan Dai

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  14. Effect of solid inorganic salts on the formation of cubic-like aggregates of ZnSnO3 nanoparticles in solventless, organic-free reactions and their gas sensing behaviors

    Materials Science and Engineering B · 2012-05-04

    Lingzhen Lu, Aiqin Zhang, Yuanhua Xiao, Feilong Gong, Dianzeng Jia, Feng Li

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  15. Hierarchical Assembly of Multifunctional Oxide-based Composite Nanostructures for Energy and Environmental Applications

    International Journal of Molecular Sciences · 2012-06-15

    Pu‐Xian Gao, Paresh R. Shimpi, Haiyong Gao, Caihong Liu, Yanbing Guo, Wenjie Cai, Kuo-ting Liao, Gregory Wrobel, Zhonghua Zhang, Zheng Ren, Hui-Jan Lin

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  16. Dielectric properties of a polar ZnSnO3 with LiNbO3-type structure

    Journal of Solid State Chemistry · 2012-07-24

    Yoshiyuki Inaguma, Daichi Sakurai, Akihisa Aimi, Masashi Yoshida, Tetsuhiro Katsumata, Daisuke Mori, Jeongho Yeon, P. Shiv Halasyamani

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  17. Thermodynamic stability of various phases of zinc tin oxides from ab initio calculations

    Journal of Materials Chemistry C · 2013-01-01

    Joohwi Lee, Seung‐Cheol Lee, Cheol Seong Hwang, Jung‐Hae Choi

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  18. Design of red/green emissive lanthanide activated nano-materials by supersonic and microwave co-irradiations

    Optical Materials · 2013-02-15

    Qianming Wang, Jiansheng Huo, Yuhui Zheng, Shuting Pang, Zhouzhi He

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  19. Fabrication and Properties of ZnSnO3 piezoelectric Films Deposited by a Pulsed Laser Deposition

    Journal of the Korean Institute of Electrical and Electronic Material Engineers · 2014-01-01

    Byeong-Ju Park, Soon‐Gil Yoon

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  20. Giant Birefringence in Layered Compound LaOBiS 2

    Chinese Physics Letters · 2014-04-01

    Hai Wang

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  21. Transparent conducting properties of SrSnO3 and ZnSnO3

    APL Materials · 2015-04-29

    Khuong P. Ong, Xiaofeng Fan, Alaska Subedi, Michael B. Sullivan, David Joseph Singh

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  22. Amorphous ZnO-Based Compounds as Thermoelectrics

    The Journal of Physical Chemistry C · 2016-01-19

    Anindya Roy, Yu‐Ting Cheng, Michael L. Falk

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  23. Atomic and electronic structures of I-V-VI2 ternary chalcogenides

    Journal of Science Advanced Materials and Devices · 2016-03-01

    Khang Hoang, S. D. Mahanti

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  24. Shift of indirect to direct bandgap and thermoelectric response of the cubic BiScO3 via DFT-mBJ studies

    Materials Science in Semiconductor Processing · 2016-03-31

    Naveed Ahmad Noor, Muhammad Rashid, Syed Muhammad Alay-e-Abbas, Mohsin Raza, Asif Mahmood, Shahid Mahmood Ramay, Ghulam Murtaza

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  25. First-principles calculations of structural, elastic, and electronic properties of trigonal ZnSnO3 under pressure

    Materials Chemistry and Physics · 2016-05-30

    Qi‐Jun Liu, Han Qin, Zhen Jiao, Fusheng Liu, Zheng‐Tang Liu

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  26. First principles study on the structural, magnetic, electronic and optical properties of un-doped and La-doped BiFe0.75Mn0.125Ti0.125O3

    Physics Letters A · 2016-08-22

    Ren Zhang, Wei Chen, Ning Gao, Yiyi Zhu, Weiwei Mao, Liang Chu, Jian Zhang, Jianping Yang, Xing’ao Li, Wei Huang

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  27. A retrospect on the role of piezoelectric nanogenerators in the development of the green world

    RSC Advances · 2017-01-01

    Ani Melfa Roji M, G. Wiselin Jiji, T. Ajith Bosco Raj

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  28. Synthesis and characterization of bi-component ZnSnO 3 /Zn 2 SnO 4 (perovskite/spinel) nano-composites for photocatalytic degradation of Intracron Blue: Structural, opto-electronic and morphology study

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  29. Three-dimensional weft-knitted textile fabrics-based capacitors

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    Dimitroula Matsouka, Savvas G. Vassiliadis, Stylianos Mitilineos, Nikolaos A. Stathopoulos, Elias Siores

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  30. Durability of transparent oleophobic coatings deposited by magnetron PVD

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    D. D. Bernt, V. O. Ponomarenko, Alexander A. Pisarev

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  31. First principle investigations of the Pbnm phase BiFeO3, BiFe0.875Mn0.125O3 and Bi0.875X0.125Fe0.875Mn0.125O3 (XBFM) (X = Ce, Gd, Lu)

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  32. High-mobility field-effect transistor based on crystalline ZnSnO3 thin films

    AIP Advances · 2018-05-01

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  33. First-Principles Study on Optical and Thermodynamic Behaviour of Multiferroic BiFeO3 Using LSDA+ U and TB-mBJ Methods

    Journal of Electronic Materials · 2018-11-02

    R. Mahesh, Elle Sagar, P. Venugopal Reddy

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  34. Thin-film stabilization of LiNbO3-type ZnSnO3 and MgSnO3 by molecular-beam epitaxy

    APL Materials · 2018-12-12

    Kohei Fujiwara, Hiroya Minato, Junichi Shiogai, Akihito Kumamoto, Naoya Shibata, Atsushi Tsukazaki

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  35. Current State of Studies on Synthesis and Application of Zinc Stannate (Review)

    Glass Physics and Chemistry · 2019-07-01

    Светлана Сергеевна Налимова, A. I. Maksimov, L. B. Matyushkin, Вячеслав Алексеевич Мошников

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  36. First-principles investigation of structural, elastic, thermodynamic, electronic and optical properties of lead-free double perovskites halides: Cs2LiYX6 (X = Br, I)

    Materials Chemistry and Physics · 2020-10-22

    Samah Al‐Qaisi, P. Raics, Bakhtiar Ul Haq, R. Ahmed, Tuan V. Vu, Mohamed Khuili, Sohail Afzal Tahir, Hala H. Alhashim

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  37. Structural, elastic, thermodynamic, electronic, optical and thermoelectric properties of MgLu2X4 (X= S, Se) spinel compounds from ab-initio calculations

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  38. A density functional theory study of the structural, electronic, and optical properties of XGaO3 (X = V, Nb) perovskites for optoelectronic applications

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  39. The study of electronics, optoelectronics, thermoelectric, and mechanical properties of Zn/CdSnO3 perovskites

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  40. Surface modified hybrid ZnSnO3 nanocubes for enhanced piezoelectric power generation and wireless sensory application

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  41. Electronic Structure, Pdos, Optical Properties, and Elastics Constant Calculation of Alkali (Li, Rb, and Cs) Doped Kdp Single Crystals

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  42. First-principles calculation of the electronic structure, elastic and optical properties of LiSn2N3 nitrogen base stable perovskite semiconductor material

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  43. Zinc stannate microcubes with an integrated microheater for low-temperature NO 2 detection

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  44. Defective Sn-Zn perovskites through bio-directed routes for modulating CO2RR

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  45. Enhancement in photocurrent conversion efficiency via recrystallization of zinc tin hydroxide nanostructures

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  46. Structural Characteristics, Stability, and Electronic Properties of 001 Surface with Point Defects of Zinc Stannate: A First-Principle Study

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  47. Comprehensive review of micro/nanostructured ZnSnO 3 : characteristics, synthesis, and diverse applications

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  48. Stability and electronic properties of low-index surfaces of zinc stannate modulated by vacancy defect: A first-principle study

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  49. First-principles study of ZnSn1−xTaxO3 (x=2.5% and x=5%) for opto-electronics and electronic structure properties

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  50. Synthesis and photoelectrochemical properties of ZnSnO3 nano-cubes based thin film

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