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Updated: Dec 23, 2025

Author Spotlight: Accelerating Discovery in Microporous Material Chemistry

Author Spotlight: Accelerating Discovery in Microporous Material Chemistry

Published on: October 6, 2023

High-Throughput Computational Search for Half-Metallic Oxides.

Laalitha S I Liyanage^1,2, Jagoda Sławińska¹, Priya Gopal¹

¹Department of Physics, University of North Texas, Denton, TX 76203, USA.

Molecules (Basel, Switzerland)

|April 30, 2020

Summary

This summary is machine-generated.

Researchers computationally screened thousands of materials to discover new half metals, identifying over 200 promising half-metallic oxides for spintronics applications.

Keywords:

aflowlib half metals high-throughput search spintronics transition metal oxides

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Last Updated: Dec 23, 2025

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Published on: October 6, 2023

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Published on: October 12, 2019

Bulk and Thin Film Synthesis of Compositionally Variant Entropy-stabilized Oxides

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Published on: May 29, 2018

Area of Science:

Materials Science
Condensed Matter Physics
Computational Chemistry

Background:

Half metals are ferromagnetic materials with unique electronic properties, desirable for spintronics.
Identifying robust half-metallic materials is challenging due to complex electronic structures.
Oxides are a promising class of materials for spintronics applications.

Purpose of the Study:

To conduct a high-throughput computational search for novel half-metallic compounds.
To identify robust half-metallic oxides for spintronics.
To classify discovered half-metallic oxides for future material design.

Main Methods:

High-throughput computational screening of materials.
Analysis of calculated electronic properties from the inorganic crystal structure database.
Classification of identified half-metallic oxides based on structural and electronic features.

Main Results:

Over 200 strong half-metallic oxides were identified.
Several novel half-metallic oxides were discovered.
A classification framework for half-metallic oxides was established.

Conclusions:

The study identified a significant number of potential half-metallic oxides.
The findings provide a basis for designing new half-metallic materials with tailored properties.
This work facilitates the exploration of a broader chemical space for spintronics materials.