Insights of pressure-mediated optoelectronic, vibrational and thermodynamic properties of APdH3 (A = Ca, Sr, Ba) perovskite hydrides from ab initio calculations
{"title":"Insights of pressure-mediated optoelectronic, vibrational and thermodynamic properties of APdH3 (A = Ca, Sr, Ba) perovskite hydrides from ab initio calculations","authors":"","doi":"10.1016/j.physb.2024.416595","DOIUrl":null,"url":null,"abstract":"<div><div>This report presents the electronic, optical, vibrational, and thermodynamic properties of <em>A</em>PdH<sub>3</sub> (<em>A</em> = Ca, Sr, Ba) perovskites across the pressure range of 0 GPa–50 GPa employing <em>ab initio</em> calculations based on density functional theory. The computed electronic structures display the metallic behavior of these hydrides under both ambient and pressurized conditions. The electronic dispersions are strongly influenced by applied pressures. The pressure-induced optical properties demonstrate that the optoelectronic characteristics can be tuned by varying hydrostatic pressure. Phonon dispersion exhibits the dynamical stability of CaPdH<sub>3</sub>, and SrPdH<sub>3</sub> hydrides at ambient condition, whereas BaPdH<sub>3</sub> remains unstable under pressure below ∼10 GPa. Utilizing quasi-harmonic Debye approximation, pressure-induced thermodynamic properties are evaluated up to 1000 K. All thermodynamic parameters are significantly affected under pressure in a certain temperature. The Gibbs free energy analyses elucidate that CaPdH<sub>3</sub> possesses the highest thermodynamic phase stability among these hydrides at temperatures up to 1000 K.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":null,"pages":null},"PeriodicalIF":2.8000,"publicationDate":"2024-10-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Physica B-condensed Matter","FirstCategoryId":"101","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0921452624009360","RegionNum":3,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"PHYSICS, CONDENSED MATTER","Score":null,"Total":0}
引用次数: 0
Abstract
This report presents the electronic, optical, vibrational, and thermodynamic properties of APdH3 (A = Ca, Sr, Ba) perovskites across the pressure range of 0 GPa–50 GPa employing ab initio calculations based on density functional theory. The computed electronic structures display the metallic behavior of these hydrides under both ambient and pressurized conditions. The electronic dispersions are strongly influenced by applied pressures. The pressure-induced optical properties demonstrate that the optoelectronic characteristics can be tuned by varying hydrostatic pressure. Phonon dispersion exhibits the dynamical stability of CaPdH3, and SrPdH3 hydrides at ambient condition, whereas BaPdH3 remains unstable under pressure below ∼10 GPa. Utilizing quasi-harmonic Debye approximation, pressure-induced thermodynamic properties are evaluated up to 1000 K. All thermodynamic parameters are significantly affected under pressure in a certain temperature. The Gibbs free energy analyses elucidate that CaPdH3 possesses the highest thermodynamic phase stability among these hydrides at temperatures up to 1000 K.
期刊介绍:
Physica B: Condensed Matter comprises all condensed matter and material physics that involve theoretical, computational and experimental work.
Papers should contain further developments and a proper discussion on the physics of experimental or theoretical results in one of the following areas:
-Magnetism
-Materials physics
-Nanostructures and nanomaterials
-Optics and optical materials
-Quantum materials
-Semiconductors
-Strongly correlated systems
-Superconductivity
-Surfaces and interfaces