Study of Mechanical, Optical, Electrical and Structural properties of Magnesium-Based double perovskites Mg2XH6 (X= V, Cr) for hydrogen storage applications using DFT

No abstract is available for this paper.

• Publication year

  2025

• Venue

  Solid State Communications

• Publication date

  2025-08-01

• Fields of study

  Not labeled

• Identifiers
  DOI 10.1016/j.ssc.2025.116102
• External record

  Open on Semantic Scholar

• Source metadata

  Semantic Scholar

• No claims are published for this paper.

• No concepts are published for this paper.

• Designing High-Capacity Hydrogen Storage Materials: DFT Insights into Ca-Based Complex Hydrides MCa M′ H (M = Li, Na; M′ = Co, Rh, Ir)

  2025cited by this paper
• Metal Hydrides for Sustainable Hydrogen Storage: A Review

  2025cited by this paper
• DFT insights on structural, electronic, optical and mechanical properties of double perovskites X2FeH6 (X = Ca and Sr) for hydrogen-storage applications

  2024cited by this paper
• First principle study of physical aspects and hydrogen storage capacity of magnesium-based double perovskite hydrides Mg2XH6 (X = Cr, Mn)

  2024cited by this paper
• Study of mechanical, optoelectronic, and thermoelectric characteristics of Be/Mg ions Based double perovskites A2FeH6 (A= Be, Mg) for hydrogen storage applications

  2024cited by this paper
• Optimizing Cs2AgXCl6 (X=Bi, In) Double Perovskites for Light-Harvesting Devices

  2024cited by this paper
• Study of magnetic, thermoelectric, and mechanical properties of double perovskites Be2XH6 (X = Cr and Mn) for spintronic and hydrogen-storage applications

  2024cited by this paper
• DFT-based (HSE06) investigation of band gap engineering: Optoelectronic, mechanical and thermodynamic insights in Cs2AgBiY6 (Y Br, I) for photovoltaic applications

  2024cited by this paper
• Study of double perovskite materials RbX2Y3O10 (X Mg, Ca, Y Ti, Zr) for photocatalytic applications: A DFT insights

  2024cited by this paper
• Deep-Learning Density Functional Perturbation Theory.

  2024cited by this paper
• First principle investigation of tungsten based cubic oxide perovskite materials for superconducting applications: A DFT study

  2024cited by this paper
• Density-functional quantum computations on bandgap engineering and tuning of optoelectronic properties of MgH2 via Mo doping: Prospects and potential for clean energy hydrogen-storage fuel and optoelectronic applications

  2023cited by this paper
• First-Principles Calculations to Investigate Structural, Electronics, Mechanical, and Optical Properties of KGaO3 Cubic Perovskite for Photocatalytic Water-Splitting Application

  2023cited by this paper
• Ab-initio calculations for the study of the hydrogen storage properties of CsXH3 (X= Co, Zn) perovskite-type hydrides

  2023cited by this paper
• First-principles investigation for the hydrogen storage properties of XTiH3 (X=K, Rb, Cs) perovskite type hydrides

  2023cited by this paper
• First-principles quantum computations to investigate prospects of Mg2FeH6 for optoelectronics and hydrogen-storage applications

  2023cited by this paper
• Analysis of XGaO3 (X = Ba and Cs) cubic based perovskite materials for photocatalytic water splitting applications: a DFT study

  2023cited by this paper
• Indirect to direct band gap transition through order to disorder transformation of Cs2AgBiBr6via creating antisite defects for optoelectronic and photovoltaic applications

  2022cited by this paper
• An overview: Current progress on hydrogen fuel cell vehicles

  2022cited by this paper
• Photocatalytic degradation of organic pollutants over MoS2/Ag-ZnFe2O4 Z-scheme heterojunction: Revealing the synergistic effects of exposed crystal facets, defect engineering, and Z-scheme mechanism

  2022cited by this paper
• The future of hydrogen energy: Bio-hydrogen production technology

  2022cited by this paper
• The recent areas of applicability of palladium based membrane technologies for hydrogen production from methane and natural gas: A review

  2022cited by this paper
• Review of computational approaches to predict the thermodynamic stability of inorganic solids

  2022cited by this paper
• First-principles study on the structural, electronic and optical properties of vacancy-ordered double perovskites Cs2PtI6 and Rb2PtI6

  2021cited by this paper
• Ab-initio study of the structural, optoelectronic, magnetic, hydrogen storage properties and mechanical behavior of novel combinations of hydride perovskites LiXH3 (X = Cr, Fe, Co, & Zn) for hydrogen storage applications

  2021cited by this paper
• Enhancing Hydrogen Storage Kinetics and Cycling Properties of NaMgH3 by 2D Transition Metal Carbide MXene Ti3C2

  2021cited by this paper
• Theoretical investigation of Cs2InBiX6 (X = Cl, Br, I) double perovskite halides using first-principle calculations

  2021cited by this paper
• Mechanical and electronic properties of perovskite hydrides LiCaH3\documentclass[12pt]{minimal} \usepackage{amsmath} \usepackage{wasysym} \usepackage{amsfonts} \usepackage{amssymb} \usepackage{amsbsy} \usepackage{mathrsfs} \usepackage{upgreek} \setlength{\oddsidemargin}{-69pt} \begin{document}$$_{\m

  2021cited by this paper
• Theoretical investigations of alkaline earth hydrides XH2 (XCa, Sr, and Ba) for hydrogen storage applications

  2021cited by this paper
• Hydrogen storage properties of perovskite-type MgCoH₃ under strain effect

  2020cited by this paper
• Lithium metal hydrides (Li2CaH4 and Li2SrH4) for hydrogen storage; mechanical, electronic and optical properties

  2020cited by this paper
• First-principle investigation for the hydrogen storage properties of NaXH3 (X= Mn, Fe, Co) perovskite type hydrides

  2019cited by this paper
• Influence of vacancies on the mechanical and thermodynamic properties of TM2B3(TM=Ru and Os) borides from first-principles calculations

  2019cited by this paper
• Highly Porous Organic Polymers for Hydrogen Fuel Storage

  2019cited by this paper
• First-principles investigation on electronic structure, magnetic, mechanical and thermodynamic properties of SrPuO3 perovskite oxide

  2018cited by this paper
• Study of optoelectronic and thermoelectric properties of BaSiO3 perovskite under moderate pressure for energy renewable devices applications

  2018cited by this paper
• Simulation of hydrogen absorption/desorption on metal hydride LaNi5-H2: Mass and heat transfer

  2018cited by this paper
• The effect of hydrogen on the electronic, mechanical and phonon properties of LaMgNi4 and its hydrides for hydrogen storage applications

  2018cited by this paper
• First-principles insights into influencing mechanisms of metalloid B on Mg-based hydrides

  2017cited by this paper
• ELATE: an open-source online application for analysis and visualization of elastic tensors

  2016cited by this paper
• Structural phase stability, electronic structure and mechanical properties of alkali metal hydrides AMH4 (A=Li, Na; M=B, AL)

  2016cited by this paper
• Parametric study of exergetic sustainability performances of a high altitude long endurance unmanned air vehicle using hydrogen fuel

  2016cited by this paper
• High-Throughput Prediction of Finite-Temperature Properties using the Quasi-Harmonic Approximation

  2016cited by this paper
• A review of fuel cell systems for maritime applications

  2016cited by this paper
• Stabilizing Perovskite Structures by Tuning Tolerance Factor: Formation of Formamidinium and Cesium Lead Iodide Solid-State Alloys

  2016cited by this paper
• Phase stability, electronic, elastic and thermodynamic properties of Al-RE intermetallics in Mg-Al-RE alloy: A first principles study

  2015cited by this paper
• Climate science: Unburnable fossil-fuel reserves

  2015cited by this paper
• Estimating the poroelastic properties of cracked materials

  2014cited by this paper
• First-principles study of structural stability and elastic properties of MgPd3 and its hydride

  2014cited by this paper
• First-principles calculations of structural, elastic, electronic, and optical properties of perovskite-type KMgH3 crystals: novel hydrogen storage material.

  2011cited by this paper
• VESTA 3 for three-dimensional visualization of crystal, volumetric and morphology data

  2011cited by this paper
• Structural stability of metal hydrides, alanates and borohydrides of alkali and alkali- earth elements: A review

  2010cited by this paper
• Waste-to-energy: A way from renewable energy sources to sustainable development

  2010cited by this paper
• Ab initio lattice dynamics of MnO

  2009cited by this paper
• PHON: A program to calculate phonons using the small displacement method

  2009cited by this paper
• Optimization methods for finding minimum energy paths.

  2008cited by this paper
• A Review of Heat Transfer Issues in Hydrogen Storage Technologies

  2005cited by this paper
• Efficient hybrid density functional calculations in solids: assessment of the Heyd-Scuseria-Ernzerhof screened Coulomb hybrid functional.

  2004cited by this paper
• Hybrid functionals based on a screened Coulomb potential

  2003cited by this paper
• DFT calculations of solids with LAPW and WIEN2k

  2003cited by this paper
• Optical conductivity of oxides

  2002cited by this paper
• Structural characterization of NaMgH2F and NaMgH3

  2000cited by this paper
• Theoretical predictions of structure and related properties of intermetallics

  1992cited by this paper
• Theory of nonuniform electronic systems. I. Analysis of the gradient approximation and a generalization that works

  1980cited by this paper
• Reaction of hydrogen with alloys of magnesium and nickel and the formation of Mg2NiH4

  1968cited by this paper
• A simplified method for calculating the debye temperature from elastic constants

  1963cited by this paper
• XCII. Relations between the elastic moduli and the plastic properties of polycrystalline pure metals

  1954cited by this paper
• Die Gesetze der Krystallochemie

  1926cited by this paper

• Novel A2CrH6 (A = Ca, Sr, Ba) hydrides explored by first-principles calculations for hydrogen storage applications

  2025cites this paper