Exploration of the structural, electronic and magnetic properties of the new perovskite semiconductor material CaCo0.5Zr0.5O3

C.E. DELUQUE TORO; A.V. GIL REBAZA; J. ROA-ROJAS

La Plata

Workshop; X Workshop on Novel Methods for Electronic Structure Calculations; 2023

The study delves into the structural, electronic, and magnetic characteristics of the newly discovered perovskite semiconductor, CaCo0.5Zr0.5O3. The material was synthesized using the standard solid-state reaction method, and its crystal structure was analyzed via Rietveld  refinement of the X-ray diffraction pattern, revealing an orthorhombic structure within the Pcmn space group. To obtain a comprehensive understanding of its properties, morphological and compositional analyses were conducted using scanning electron  microscopy (SEM) and energy dispersive X-ray spectroscopy (EDX). These analyses confirmed an average grain size of 1.19 ± 0.02 μm and underscored the material's minimal impurity content as per the EDX results. Thorough exploration of the electronic and magnetic properties  was carried out through Ab-initio calculations. The Density of States (DOS) and band structure analyses provided critical insights: the material displays characteristics of a ferromagnetic semiconductor, featuring an average gap of 0.89 eV and a net magnetic moment of 2.0 μB. This in-depth analysis illuminates the distinct properties of CaCo0.5Zr0.5O3, laying a foundational understanding for its potential applications in semiconductor technology.