Machine learning lattice parameters of monoclinic double perovskites
Yun Zhang, Xiaojie Xu
Abstract
Abstract Monoclinic double perovskites, such as A 2 B′B″O 6 , exhibit a wide range of unique electronic, magnetic, and optical properties, depending on the alloying elements, ordering, and lattice distortion. Four lattice constants, a , b , c , and β , can vary due to the ionic radii of alloying elements, which represent the compression, expansion, and tilting of octahedra in the crystal structure. In the current study, we develop the Gaussian process regression model to shed light on relationships between effective ionic radii and lattice constants for monoclinic double perovskites. The model is highly accurate and stable, contributing to fast, low‐cost estimations of lattice constants.
Topics & Concepts
Monoclinic crystal systemLattice constantIonic radiusLattice (music)Ionic bondingOctahedronCrystal structureMaterials scienceCondensed matter physicsCrystallographyChemistryIonPhysicsOpticsDiffractionOrganic chemistryAcousticsMultiferroics and related materialsPerovskite Materials and ApplicationsMagnetic and transport properties of perovskites and related materials