An ab initio study of spectroscopic and thermodynamic characteristics of MgH2 and TiC systems

Khalil, R.M. Arif; Hussain, Fayyaz; Imran, Muhammad; Rasheed, Umbreen; Rana, Anwar Manzoor; Murtaza, Ghulam

doi:10.1016/j.ijhydene.2019.01.198

Cited by 9 publications

(2 citation statements)

References 35 publications

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“…Benzidi et al [ 11 ] have compared the vibrational and thermodynamic properties of LiBH 4 in orthorhombic and hexagonal phases, wherein they reported that the orthorhombic phase of LiBH 4 is more stable thermodynamically. Khalil et al [ 12 ] recently studied the spectroscopic and thermodynamic properties of a similar hydride, MgH 2 , in the presence of catalysts and found that hydrogen release temperature is reduced due to the reaction of metal hydrides with catalysts. Ghellab et al [ 13 ] reported the phase transition in LiBH 4 system at high values of pressures based on density functional theory (DFT) calculations using the WIEN2K code.…”

Section: Introductionmentioning

confidence: 99%

Structural, vibrational, mechanical, and optoelectronic properties of LiBH₄ for hydrogen storage and optoelectronic devices: First‐principles study

Khalil

Hussain

et al. 2020

Int J of Quantum Chemistry

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In order to cope with the energy crisis and global warming issues, researchers are rendering their efforts and paying attention to analyzing and fabricating hydrogen storage devices. That is why comprehensive investigations are made to unfold the structural, vibrational, mechanical, and optoelectronic properties of lithium borohydride (LiBH4), a hydrogen storage material. For this purpose, calculations of the structural properties were performed using local, nonlocal, and hybrid functionals within the framework of density functional theory. For the determination of lattice constants in the orthorhombic phase, local density approximation (LDA), Perdew‐Burke‐Ernzerhof (PBE), and Heyd‐Scuseria‐Ernzerhof (HSE06) density functionals were chosen, and their results were compared with available experimental and theoretical studies. In order to determine infrared (IR) and Raman active modes of vibrations, vibrational spectroscopy was utilized through density functional perturbation theory. Li, B, and H atoms are noted to contribute in different modes of vibrations among various ranges of frequencies, that is, 0 to 400 cm−1, 1100 to 1300 cm−1, and 2250 to 2400 cm−1. Values of the energy band gap are found to be 6.35, 6.81, and 7.58 eV for LDA, PBE, and HSE06 functionals, respectively, indicating the insulating nature of LiBH4. Such fascinating properties make these compounds promising candidates for future applications in optoelectronic devices. Mechanical analysis revealed that LiBH4 is a brittle and stiffer material. Other optical properties, such as dielectric constant, refractive index, reflectivity, absorptivity, conductivity, and loss function, were also calculated with the assistance of the well‐recognized Kramer‐Kronig relation. The energy loss function depicted a plasma frequency of 13.7 eV, noted from the highest loss peak. It can be concluded that this material is not only suitable for hydrogen storage but also for optoelectronic devices.

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Section: Introductionmentioning

confidence: 99%

Structural, vibrational, mechanical, and optoelectronic properties of LiBH₄ for hydrogen storage and optoelectronic devices: First‐principles study

Khalil

Hussain

et al. 2020

Int J of Quantum Chemistry

Self Cite

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show abstract

“…Benzidi et al [11] have compared the vibrational and thermodynamical properties of LiBH 4 in orthorhombic and hexagonal phases, wherein, they reported that orthorhombic phase of LiBH 4 is more stable thermodynamically. Khalil et al [12] recently studied the spectroscopic and thermodynamical properties of a similar hydride, MgH 2 in the presence of catalysts and found that hydrogen release temperature is reduced due to reaction of metal hydride with catalysts. Ghellab et al [13] reported the phase transition in LiBH 4 system at high values of pressure based on density functional theory calculations using the WIEN2K code.…”

Section: Introductionmentioning

confidence: 99%

First Principles Insight of Structural, Vibrational, Mechanical and Optoelectronic Properties of LiBH4 for Hydrogen Storage and Optoelectronic Devices

Khalil

Hussain

et al. 2020

Preprint

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To cope with the energy crisis and global warming issues, researcher are rendering their efforts and paying their attentions to analyze and fabricate hydrogen storage devices. In this regard, we report a comprehensive study on the structural, vibrational, and optoelectronic properties of Lithium Borohydride (LiBH4), a hydrogen storage material. For this purpose, calculations of structural properties have been made using the local, non-local and hybrid functionals within the framework of density functional theory (DFT). The lattice constants for the orthorhombic phase are determined by applying LDA, PBE and HSE06 density functionals and their results are compared with available experimental and theoretical studies. In order to determine IR and Raman active modes of vibrations, vibrational spectroscopy has been utilized through Density Functional Perturbation Theory (DFPT) approach. Li, B and H atoms are noticed to be contributing in the modes of vibrations between different ranges of frequencies, i.e., 0 to 400 cm-1, 1100 to 1300 cm-1 and 2250-2400 cm-1. The respective values of band gaps are found to be 6.35 eV, 6.81 eV and 7.58 eV for LDA, PBE and HSE06 functionals, respectively, leading to indicate insulating nature of LiBH4 which makes it a promising candidate for applications in optoelectronic devices. The mechanical analysis reveals that LiBH4 is a brittle material. The optical properties such as dielectric constant, refractive index, reflectivity, absorptivity, conductivity and loss function are also calculated with the aid of well-recognized relation of Kramer-Kronig. The plasma frequency is noted at the highest peak (13.7 eV) of the energy loss function.

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Theoretical Prediction of Thermodynamic Functions of TiC: Morse Ring-Shaped Potential

Khordad

Ghanbari

2020

J Low Temp Phys

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An ab initio study of spectroscopic and thermodynamic characteristics of MgH2 and TiC systems

Cited by 9 publications

References 35 publications

Structural, vibrational, mechanical, and optoelectronic properties of LiBH₄ for hydrogen storage and optoelectronic devices: First‐principles study

Structural, vibrational, mechanical, and optoelectronic properties of LiBH₄ for hydrogen storage and optoelectronic devices: First‐principles study

First Principles Insight of Structural, Vibrational, Mechanical and Optoelectronic Properties of LiBH4 for Hydrogen Storage and Optoelectronic Devices

Theoretical Prediction of Thermodynamic Functions of TiC: Morse Ring-Shaped Potential

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An ab initio study of spectroscopic and thermodynamic characteristics of MgH2 and TiC systems

Cited by 9 publications

References 35 publications

Structural, vibrational, mechanical, and optoelectronic properties of LiBH4 for hydrogen storage and optoelectronic devices: First‐principles study

Structural, vibrational, mechanical, and optoelectronic properties of LiBH4 for hydrogen storage and optoelectronic devices: First‐principles study

First Principles Insight of Structural, Vibrational, Mechanical and Optoelectronic Properties of LiBH4 for Hydrogen Storage and Optoelectronic Devices

Theoretical Prediction of Thermodynamic Functions of TiC: Morse Ring-Shaped Potential

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Product

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Structural, vibrational, mechanical, and optoelectronic properties of LiBH₄ for hydrogen storage and optoelectronic devices: First‐principles study

Structural, vibrational, mechanical, and optoelectronic properties of LiBH₄ for hydrogen storage and optoelectronic devices: First‐principles study