DataVXphysica status solidi (a)Paper
journal article·2026-08-05

Structural Stability and Multifunctional Properties of Binary Cubic Mn‐Based Intermetallics: A Density Functional Theory Perspective

Tanachat Eknapakul, Sirinee Thasitha, Komsilp Kotmool, Thanit Saisopa, Rakchat Klinkla, Ittipon Fongkaew, Wutthikrai Busayaporn, Likit Temprom, Wutthigrai Sailuam

physica status solidi (a)· Volume 223· Issue 15
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Source abstract

Abstract

This first‐principles DFT study examines the structural, mechanical, magnetic, and optical properties of cubic Mn X ( X = Al, Co, Hg, Sb, Sn, Zn) compounds. MnCo, MnHg, MnSb, and MnZn are dynamically stable, with MnZn mechanically metastable; MnAl and MnSn are dynamically unstable. MnCo exhibits the highest elastic constant C 11 (275.24 GPa), bulk modulus (~180 GPa), hardness (154.96 GPa), melting point (2179.66 K), and ferromagnetism (4.06 μB) due to strong Mn 3 d –Co 3 d hybridization. MnHg (3.99 μB) and MnZn (2.91 μB) also show high‐spin ferromagnetism, while MnSb and MnSn are nonmagnetic. MnSn has the largest dielectric constant (~480) and UV absorption coefficient (>2.2 × 10 6 cm −1 ), and MnAl and MnSn display strong IR extinction (>10). MnHg shows UV energy loss near 0.85. MnCo and MnSn are identified as promising materials for magnetic and optoelectronic applications.
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Research context

Metals & alloysElectronic materials

SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.

Affiliations

Functional Materials and Nanotechnology Center of Excellence School of Science Walailak University Nakhon Si Thammarat Thailand

School of Integrated Innovative King Mongkut’s Institute of Technology Ladkrabang Bangkok Thailand

School of Science King Mongkut’s Institute of Technology Ladkrabang Bangkok Thailand

Department of Applied Physics Faculty of Sciences and Liberal Arts Rajamangala University of Technology ISAN Nakhon Ratchasima Thailand

School of Physics Institute of Science Suranaree University of Technology Nakhon Ratchasima Thailand

Synchrotron Light Research Institute (Public Organization) Nakhon Ratchasima Thailand

Department of Applied Physics Faculty of Engineering Rajamangala University of Technology ISAN (Khon Kaen Campus) Khon Kaen Thailand

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