Electronic structure, elastic and phonon properties of perovskite-type hydrides MgXH 3  (X = Fe, Co) for hydrogen storage

Candan, A.; Kurban, Mustafa

doi:10.1016/j.ssc.2018.07.004

Cited by 55 publications

(12 citation statements)

References 27 publications

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“…Exchange and correlation effects are addressed in traditional Density Functional Theory (DFT) using Local Density Approximation (LDA) [19] or Generalized Gradient Approximation (GGA) [20,21]. For exchange correlation energy, the Perdew-Burke-Ernzerholf (PBE), GGA technique was utilized which is one of most commonly used method in quantum chemistry [22][23][24][25][26][27][28]. The magnetic and structural characteristics of the palladium-based Pd2FeTl compound were first investigated using principled approaches with the Vienna Ab-initio Simulation Package (VASP, Mede-A) program [29].…”

Section: Calculation Methodsmentioning

confidence: 99%

Analysis of the Structural, Electronic and Magnetic Properties of Pd2FeTl

Merdan

Balmumcu

2023

Gazi University Journal of Science

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Section: Calculation Methodsmentioning

confidence: 99%

Analysis of the Structural, Electronic and Magnetic Properties of Pd2FeTl

Merdan

Balmumcu

2023

Gazi University Journal of Science

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“…Recently, organic-inorganic perovskite gained popularity as alternate source of silicon due to low cost and high Power conversion efficiency (PCE) in solar cells [1][2][3]. The general chemical formula of organic-inorganic perovskite is AMX3 where A stands for organic cation CH3NH3, M for metal ion (Pb, Sn) and X is halide (Cl, Br, I).…”

Section: Introductionmentioning

confidence: 99%

Opto-electronic properties of organic-inorganic Tin-based perovskite: A theoretical investigations

Mehtab-Ur-Rehman¹,

Wang²,

Ali³

et al. 2023

World J. Adv. Res. Rev.

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Lead-free perovskite gained much more attention of researchers in the field of electronics and photovoltaics due to the toxicity issue of the lead-based perovskite. Using first principle approach based on density functional theory (DFT), the electronic and optical properties of methylammonium tin halide (MTH) perovskite ASnX3 (A = CH3NH3, X = Cl, Br, I) is calculated, the key material for optoelectronic applications, especially for solar cells. The halide contents control the electronic and optical characteristics of material such as orbitals, density of states and optical conductivity. We have identified orbitals consisting of valence and conduction band. Furthermore, the compound ASnI3 shows a suitable band gap than all others compound which makes him suitable candidate for solar cells application.

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“…Efforts have been made to find cheaper materials to replace silicon. Perovskite materials have recently gained popularity due to their higher power conversion efficiency (PCE) as compared to silicon [1][2][3]. The term 'organicmetal-halide pervoskites' describes materials of the formula ABX 3 where A stands for an organic cation, B for metal ion and X is a halide (Cl, Br, I).…”

Section: Introductionmentioning

confidence: 99%

Methylammonium tin iodide perovskite: structural, electronic and thermodynamic properties by a DFT study with different exchange–correlation functionals

et al. 2020

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Lead-free perovskites have drawn much attention of researchers in the field of electronics and photovoltaics due to the toxicity issue of the lead halide perovskites. The methylammonium tin iodide CH 3 NH 3 SnI 3 amongst others has become a viable alternative due to its eco-friendliness, as well as narrower bandgap and its wider visible absorption spectrum. In this study different theoretical approaches were employed in investigating the structural, electronic and thermodynamic properties of the orthorhombic phase (O-phase) of the CH 3 NH 3 SnI 3 perovskite. By using the first-principle calculations with the density functional theory, a direct bandgap was determined at gamma symmetry points with three exchangecorrelation functionals: PBE 1.12 eV, PBEsol 0.98 eV, and LDA 0.46 eV. Based on the comparison of lattice constants and bandgaps with the experimental values, the best performance resulted from PBE. The decomposition of the CH 3 NH 3 SnI 3 perovskite into solid state products, CH 3 NH 3 I and SnI 2 , was considered; the enthalpy of the reaction Δ r H° (0 K) = 37 kJ mol −1 and enthalpy of formation of the O-phase perovskite Δ f H° (CH 3 NH 3 SnI 3 , 0 K) = − 390 kJ mol −1 were evaluated, indicating the stability of the O-phase CH 3 NH 3 SnI 3 at low temperature, in agreement with experimental findings.

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Electronic structure, elastic and phonon properties of perovskite-type hydrides MgXH 3 (X = Fe, Co) for hydrogen storage

Cited by 55 publications

References 27 publications

Analysis of the Structural, Electronic and Magnetic Properties of Pd2FeTl

Analysis of the Structural, Electronic and Magnetic Properties of Pd2FeTl

Opto-electronic properties of organic-inorganic Tin-based perovskite: A theoretical investigations

Methylammonium tin iodide perovskite: structural, electronic and thermodynamic properties by a DFT study with different exchange–correlation functionals

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Electronic structure, elastic and phonon properties of perovskite-type hydrides MgXH 3 (X = Fe, Co) for hydrogen storage

Cited by 55 publications

References 27 publications

Analysis of the Structural, Electronic and Magnetic Properties of Pd2FeTl

Analysis of the Structural, Electronic and Magnetic Properties of Pd2FeTl

Opto-electronic properties of organic-inorganic Tin-based perovskite: A theoretical investigations

Methylammonium tin iodide perovskite: structural, electronic and thermodynamic properties by a DFT study with different exchange–correlation functionals

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Electronic structure, elastic and phonon properties of perovskite-type hydrides MgXH 3 (X = Fe, Co) for hydrogen storage