What question did this study set out to answer?

This work aims to explore the properties of CrTiX half-Heusler compounds using first-principles calculations.

February 12, 2026Modern Physics Letters B0 citations

Tunable magnetism and strong UV absorption in CrTiX (X = Ga, In) half-Heusler compounds: Insights from first-principles calculations

SSS. Yusef ShafiUniversity of Kerbala SASalma AlshehriUniversity of Bisha WAWafa S. AljuaidTaif University

Key Points

This work aims to explore the properties of CrTiX half-Heusler compounds using first-principles calculations.
Employed density functional theory (DFT) for analysis
Assessed structural, electronic, elastic, optical, and magnetic properties
Evaluated lattice constants, tolerance factors, and elastic constants
Conducted electronic structure and optical studies
Calculated magnetic properties and spin polarization
Confirmed structural stability with optimized lattice constants
Elastic constants indicate mechanical stability; CrTiIn shows higher stiffness
Demonstrated strong UV absorption at 2.5 eV for CrTiGa and 2.1 eV for CrTiIn
Found stronger spin polarization in CrTiIn compared to CrTiGa
Provided insights into the materials' suitability for optoelectronic and spintronic applications

Abstract

This work employs density functional theory (DFT) to explore the structural, electronic, elastic, optical, and magnetic properties of CrTiX (XFormula: see textFormula: see textFormula: see textGa, In) half-Heusler compounds. The optimized lattice constants (6.11Formula: see textÅ for CrTiGa and 6.40Formula: see textÅ for CrTiIn) and Goldschmidt tolerance factors (0.97 for CrTiGa and 0.95 for CrTiIn) confirm structural stability with slight cubic distortion. Elastic constants fulfill Born–Huang stability criteria, indicating mechanical stability, with CrTiIn exhibiting higher stiffness. Poisson’s ratio suggests dominant metallic bonding, and moderate elastic anisotropy is observed in both materials. Electronic structure analysis reveals metallic behavior, primarily governed by Cr-3d and Ti-3d states. Optical studies show strong UV absorption, peaking at 2.5Formula: see texteV (CrTiGa) and 2.1Formula: see texteV (CrTiIn), along with moderate reflectivity and high dielectric constants favorable for optoelectronic and spintronic applications. Magnetic calculations show stronger spin polarization in CrTiIn (0.30188Formula: see textFormula: see text) than in CrTiGa (0.11750Formula: see textFormula: see text). These results highlight the potential of CrTiX compounds for next-generation functional materials.

AIに質問

Bookmark

View Full Paper