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RESEARCH PAPER · Materials Chemistry and Physics · 2016

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

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

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First-principles calculations of structural, elastic, and electronic properties of trigonal ZnSnO3 under pressureOriginalPhase stability, elastic and electronic properties of Hf–Rh intermetallic compounds from first-principles calculations7Synthesis 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 study43Facile synthesis of Bi 2 MoO 6 /ZnSnO 3 heterojunction with enhanced visible light photocatalytic degradation of methylene blue102Growth control of corundum-derivative MnSnO3 thin films by pulsed-laser deposition7Structural and electronic properties of Nb-Cr-Si based alloys: First-principles calculations3Exploring the structural, mechanical, thermodynamic, and electronic properties of (Ni0.66, Zn0.33)3Sn4 ternary intermetallic compounds by the first-principles study0Effects of Pressure on Structural, Mechanical, and Electronic Properties and Stability of FexSiy Compounds2Effects of pressure on structural, mechanical, and electronic properties of trigonal and monoclinic MgSiO324A density functional theory study on the interfacial bonding properties of SiO2 ceramic and Ag(Ti) filler metal12Space charge induced augmented dielectric permittivity and improved energy harvesting ability of nano-Ag decorated ZnSnO3 filled PVDF based flexible nanogenerator55Insight into mechanical and thermodynamic properties of Al2Si2La and Al2Si2Pr from first-principles calculations0Preparation of Dual Z-scheme Bi2MoO6/ZnSnO3/ZnO Heterostructure Photocatalyst for Efficient Visible Light Degradation of Organic Pollutants14First-principles study of structural, mechanical, lattice dynamics, superconducting and optoelectronic properties of the Pd3Pb2Se2 shandite under hydrostatic pressure4A DFT study to determine the structure and composition of ε-W2B5−x17Effect of Mg(II), Mn(II), and Fe(II) doping on the mechanical properties and electronic structure of calcite10DFT study of cubic, tetragonal and trigonal structures of KGeCl3 perovskites for photovoltaic applications77Structural 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 applications44Density functional theory (DFT) simulation and approach to property-driven investigations in ceramic and composites materials1Elastic stability criteria of seven crystal systems and their application under pressure: Taking carbon as an example150First-principles study of ZnSn1−xTaxO3 (x=2.5% and x=5%) for opto-electronics and electronic structure properties2First-principles analysis on phase transition, atomic, electronic, and mechanical properties of kaolinite under pressures10First principles study on the structural stability, mechanical stability and optoelectronic properties of alkali-based single halide perovskite compounds XMgI 3 (X = Li/Na): DFT insight38Pressure-induced physical properties of KNbO3 using first-principles calculations for photocatalytic application23Structural prediction based on CALYPSO and theoretical calculation of mechanical and electrical properties of BAs compounds1Feasibility of cubic and trigonal KGeBr₃ perovskite material in photovoltaic applications: Structural, optical, electronic, and mechanical properties via a DFT study15Structural, electronic, optical, mechanical, and phononic bulk properties of tetragonal trirutile antimonate MSb 2 O 6 (M = Fe, Co, Ni, or Zn): a first-principles prediction for optoelectronic applications18Pressure-induced structural stability, metallization and optoelectronic properties of transition metal chalcogenide BaTiS 31First‐Principles Study on Properties of Ternary Nitrides SrXN2 (X = Ti, Zr, Hf) under Pressure0Hydrogen storage and optoelectronic properties of new Ca2H4 metal hydride using density functional theory calculations31Systematic investigations of structural, electronic, elastic, and thermodynamic properties of LaMoN3 under high pressure from first principles2Temperature-dependent phonon dispersion, elasticity, and anharmonic properties of nitride perovskite LaMoN3: A first-principles study1Effect of calcination temperature on the structure, optical and dielectric properties of ZnSnO3 ceramics6First-principles investigation of bandgap engineering and stability of LiBeZ (Z = P, As) half-Heusler alloys for optoelectronic and thermoelectric applications9First-principles calculation of rhombohedral perovskite MgAgF 3 : a DFT study of optical, electronic, elastic, thermodynamic and mechanical properties3Effect of high pressure and temperature on the structure, stability, mechanic, electronic, optical and thermoelectric properties of XTiO3 (X = Mg, Ca, Sr, Ba) oxide perovskites; A Density Functional Theory approach0Exploring BaMg2XH8 (X = V, Mn, Fe, and Co) hydrides for solid-state hydrogen storage: Mechanical, electronic, optical, and phonon perspectives5Comparative study of cubic and tetragonal NaCaF3 perovskites: Structural, mechanical, electronic, and thermoelectric properties0Thermodynamic stability and optoelectronic response of complex CaMg2XH8 (X = Co, Fe, Mn, V) hydrides for hydrogen storage applications: a DFT study4

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  9. A density functional theory study on the interfacial bonding properties of SiO2 ceramic and Ag(Ti) filler metal

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

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

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