First-principles calculations to investigate structural, elastic, thermodynamic, electronic, and optical properties of AgXCl3 (X = Fe, Co & Mn)

Prianka Mondal, Kamal Hossain, Mst. Shamima Khanom, Md. Kamal Hossain, Farid Ahmed

2023Computational Condensed Matter15 citationsDOI

Topics & Concepts

CASTEPPerovskite (structure)Materials scienceElectronic structureDensity functional theoryElectronic band structureBand gapThermodynamicsCondensed matter physicsChemistryComputational chemistryCrystallographyOptoelectronicsPhysicsPerovskite Materials and ApplicationsHeusler alloys: electronic and magnetic propertiesThermal Expansion and Ionic Conductivity

First-principles calculations to investigate structural, elastic, thermodynamic, electronic, and optical properties of AgXCl3 (X = Fe, Co &amp; Mn)

Topics & Concepts

First-principles calculations to investigate structural, elastic, thermodynamic, electronic, and optical properties of AgXCl3 (X = Fe, Co & Mn)