Abstract Pressure-dependent magnetic properties and magneto-structural phase transitions of the intermetallic Fe2AlB2 compound have been investigated by using spin-polarized density functional theory calculations. From the enthalpy calculations, possible phase transitions are predicted. It is seen that a phase transition from ferromagnetic (FM) to antiferromagnetic (AFM) occurs at 40 GPa, and the other one is from AFM to nonmagnetic (NM) occurs at 96 GPa. To investigate the source of the magneto-structural phase transitions, atomic bonding characteristics, and possible pressure effects on the physical properties of the compound are calculated. And, the structural, electronic, and mechanical properties of FM-, AFM- and NM-phases are considered as a function of pressure on the 0–120 GPa range. Subsequently, the spin-polarized partial and total density of states (DOS), projections of the charge densities, integrated spin densities, magnetization (or net magnetic moment), DOSs at the Fermi level, Mulliken bond overlap populations are studied to present a compact pressure analysis for Fe2AlB2. It is observed that there are sudden changes and discontinuities in the structural and magnetic properties at 40, 54, 59, and 96 GPa pressures as well as the other physical properties, which support the magneto-structural phase transitions.

中文翻译：

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金属间化合物 Fe2AlB2 的压致磁相变

摘要 使用自旋极化密度泛函理论计算研究了金属间化合物 Fe2AlB2 的压力相关磁性和磁结构相变。根据焓计算，可以预测可能的相变。可以看出，从铁磁 (FM) 到反铁磁 (AFM) 的相变发生在 40 GPa，另一种从 AFM 到非磁 (NM) 的相变发生在 96 GPa。为了研究磁结构相变的来源，计算了原子键合特性和可能对化合物物理性质的压力影响。而且，FM-、AFM-和NM-相的结构、电子和机械性能被认为是0-120 GPa 范围内压力的函数。随后，研究了自旋极化的部分和总态密度 (DOS)、电荷密度的投影、积分自旋密度、磁化强度（或净磁矩）、费米能级的 DOS、马利肯键重叠群，以提供紧凑的压力分析对于 Fe2AlB2。观察到在 40、54、59 和 96 GPa 压力下的结构和磁特性以及支持磁结构相变的其他物理特性存在突然变化和不连续性。