Study the relation between band gap value and lattice constant of MgTi2O4

Shi, Yujun; Lian, Jie; Hu, Wei; Liu, Yuxiang; He, Ge; Jin, Kui; Song, Haizheng; Dai, Kai; Fang, Jiaxiong

doi:10.1016/j.jallcom.2019.02.261

Cited by 18 publications

(3 citation statements)

References 33 publications

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“…There are studies which already reported the relationship of band gap with lattice constant in metal oxides [ 59 , 60 ]. The lattice constant denotes the side length of the unit cell in a crystal lattice.…”

Section: Resultsmentioning

confidence: 99%

Chemical bonding and electronic properties along Group 13 metal oxides

Kapse,

Voccia,

Viñes

et al. 2024

J Mol Model

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Context The present work provides a systematic theoretical analysis of the nature of the chemical bond in Al2O3, Ga2O3, and In2O3 group 13 cubic crystal structure metal oxides. The influence of the functional in the resulting band gap is assessed. The topological analysis of the electron density provides unambiguous information about the degree of ionicity along the group which is linearly correlated with the band gap values and with the cost of forming a single oxygen vacancy. Overall, this study offers a comprehensive insight into the electronic structure of metal oxides and their interrelations. This will help researchers to harness information effectively, boosting the development of novel metal oxide catalysts or innovative methodologies for their preparation. Methods Periodic density functional theory was used to predict the atomic structure of the materials of interest. Structure optimization was carried out using the PBE functional, using a plane wave basis set and the PAW representation of the atomic cores, using the VASP code. Next, the electronic properties were computed by carrying out single point calculations employing PBE, PBE + U functionals using VASP and also with PBE and the hybrid HSE06 functionals using the FHI-AIMS software. For the hybrid HSE06, the impact of the screening parameter, ω, and mixing parameter, α, on the calculated band gap has also been assessed.

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Section: Resultsmentioning

confidence: 99%

Chemical bonding and electronic properties along Group 13 metal oxides

Kapse,

Voccia,

Viñes

et al. 2024

J Mol Model

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“…[ 62 ] However, the influence of synthesis temperature on the lattice constant indirectly affects the band gap of the crystal. [ 63 ] The optical properties of samples from the experiment on temperature influence studied by a UV–vis diffuse reflectance spectroscopy (DRS) are presented in Figure .…”

Section: Resultsmentioning

confidence: 99%

Synthesis of ZnO Crystal with Micro‐Nano Structures by a Continuous Co‐Precipitation Method: Morphological Evolution and Mechanism Analysis

Zhong

Huang

Wang

et al. 2023

Cryst. Res. Technol.

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ZnO crystals are employed in numerous industries, but precisely controlling their morphologies is still challenging. In this work, a continuous flow process for synthesizing ZnO crystals is developed based on the co‐precipitation method. ZnO crystals at different morphologies, including needle‐like, rod‐like, flower‐like, spindle‐like, and nanospheres, are successfully prepared at low temperature. The influence of reaction temperature, pH value, ZnCl2 feeding concentration, and reaction time on the morphology, size, and purity of ZnO crystals is systematically investigated. The results of X‐ray diffraction show that the high‐purity ZnO can only be produced when the reaction temperature is above 75 °C. The band gap energies of ZnO evaluated by UV–vis diffuse reflectance spectroscopy increase with the synthesis temperature. According to scanning electron microscope (SEM) findings, the size of ZnO crystals is regulated by controlling the reaction time. Interestingly, the morphology of ZnO crystals is changed from 1D to 3D structure by controlling the feeding concentration of ZnCl2. Moreover, a concentration difference mechanism of ZnO crystal morphology evolution is proposed by monitoring the real‐time concentration of free Zn2+ ions.

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“…The real part is denoted by r ( ) and [41] the imaginary part is 2 ( ) . The imaginary part predicts the real parts, derived from the Kramer-Kronig transformation approach [42];…”

Section: Optical Propertiesmentioning

confidence: 99%

Comparative Investigation of Pressure Effect on Structural Stability, Electronic and Optical Response of LaXO3 (X = Al, In, Ga) for Optoelectronic Applications

Moin,

Anwar,

Babar

et al. 2024

WJAP

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A first principle study intense on the density functional theory with Heydscuseria-Ernzerhof screened hybrid functional hybrid function (HSEO6) is used to assess the structural, Electronic, elastic, mechanical and optical responses of LaXO3 (X = Al, In, Ga) perovskite materials. The compressive investigation under the external static isotropic pressure (P= 0 to 80GaP), phase stability, band structure and their important impact on the optical response of LaAlO3, LaInO3 and LaGaO3. Electronic band structure shows that LaXO3 (X = Al, In Ga) semiconductor with indirect band gap and an optically inactive response up to 20GPa, while the band gap becomes direct at 80GaP. There are gamma points (G-X-Q) at 80GPa and the band gap changes from indirect to direct nature. Under main desperation physical parameters of perovskite materials are well explained the response of TDOS, PDOS and EPDOS contour plots have been well understood for the full description of the band gap. It is further observed that the external pressure enhanced upto 40GPa both materials are significantly more mechanically stable compared to pristine LaXO3 (X = Al, In, Ga) at 0GPa. The optical properties of LaAlO3, LaGaO3 and LaInO3, dielectric coefficient (ε1, iε2) have been employed along with the optical responses like absorption, energy loss function, reflectivity and reflective index are obtained in the energy scale from 0 to 60 eV. It was observed that static dielectric constant decreases with the decrease in optical band gap. The optical tunings under the effect of pressure which are good candidates in practical optoelectronic applications are extensively used and interpreted by the calculation of the dielectric function.

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Study the relation between band gap value and lattice constant of MgTi2O4

Cited by 18 publications

References 33 publications

Chemical bonding and electronic properties along Group 13 metal oxides

Chemical bonding and electronic properties along Group 13 metal oxides

Synthesis of ZnO Crystal with Micro‐Nano Structures by a Continuous Co‐Precipitation Method: Morphological Evolution and Mechanism Analysis

Comparative Investigation of Pressure Effect on Structural Stability, Electronic and Optical Response of LaXO<sub>3</sub> (X = Al, In, Ga) for Optoelectronic Applications

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Study the relation between band gap value and lattice constant of MgTi2O4

Cited by 18 publications

References 33 publications

Chemical bonding and electronic properties along Group 13 metal oxides

Chemical bonding and electronic properties along Group 13 metal oxides

Synthesis of ZnO Crystal with Micro‐Nano Structures by a Continuous Co‐Precipitation Method: Morphological Evolution and Mechanism Analysis

Comparative Investigation of Pressure Effect on Structural Stability, Electronic and Optical Response of LaXO&lt;sub&gt;3&lt;/sub&gt; (X = Al, In, Ga) for Optoelectronic Applications

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Comparative Investigation of Pressure Effect on Structural Stability, Electronic and Optical Response of LaXO<sub>3</sub> (X = Al, In, Ga) for Optoelectronic Applications