Magnetic Properties of Molybdenum- and Titanium-based MAX Phases: An Ab Initio Study

Sirati-Gohari, Maryam; Javadpour, Sirus; Kalantarian, Mohammad Mahdi; Rashidi, Alimorad; Ebadzadeh, Touradj

doi:10.30501/acp.2026.596586.1205

Magnetic Properties of Molybdenum- and Titanium-based MAX Phases: An Ab Initio Study

Document Type : Original Research Article

Authors

Maryam Sirati-Gohari ¹

Sirus Javadpour ²

Mohammad Mahdi Kalantarian ³

Alimorad Rashidi ⁴

Touradj Ebadzadeh ⁵

¹ Ph.D. Candidate, Department of Materials Science and Engineering, School of Engineering, Shiraz University, Shiraz 7134851154, Iran.

² Professor, Department of Materials Science and Engineering, School of Engineering, Shiraz University, Shiraz 7134851154, Iran.

³ Assistant Professor, Department of Ceramic, Materials and Energy Research Center, Karaj, Iran.

⁴ Professor, Nanotechnology Research Center, Research Institute of Petroleum Industry (RIPI), Tehran, Iran.

⁵ Professor, Department of Ceramic, Materials and Energy Research Center, Karaj, Iran.

10.30501/acp.2026.596586.1205

Abstract

Most calculations of MAX-phase electronic and mechanical properties begin with an unstated assumption: the material carries no magnetic moment, so spin polarization can be switched off from the first step. Usually, that assumption holds. It is not universal. A handful of MAX phases, once manganese or chromium enters the metal sublattice, develop a real, measurable magnetic moment, and once one family member is confirmed magnetic, the non-magnetic ground state of every other member stops being a safe default. This paper tests that assumption for six molybdenum- and titanium-based MAX phases studied together for the first time: Mo₂AlC, Mo₃AlC₂, Mo₄AlC₃, Ti₂AlC, Ti₃AlC₂, and Ti₄AlC₃. Three of these, Mo₃AlC₂, Mo₄AlC₃, and Ti₄AlC₃, have not previously been examined for magnetism. Using all-electron density functional theory, we compare spin-polarized and non-spin-polarized total energies, converged magnetic moments, and spin-resolved densities of states for every compound, and supplement these diagnostics with a quantitative Stoner-product estimate for every metal site. All lines of evidence agree, and none comes close to the ferromagnetic instability threshold. A parallel comparison against chromium, the M-site element closest to that threshold among early transition metals, throws the behavior of the six compounds into sharp relief. We then trace the answer to how the molybdenum 4d and titanium 3d bands differ from the manganese 3d band that supports magnetism in this family. This is a short paper with a simple message: verifying non-magnetism costs little compared with a full property calculation, and every other property computed for these compounds depends on this check.

Keywords

MAX Phases

Pauli Paramagnetism

Stoner Criterion

Density of States

Magnetic Moment

Subjects

Carbides

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