MnAs and CrAs are widely studied systems owing to their unconventional magnetostructural phase transitions and the associated magnetic, spintronic, and superconducting properties. In this work, we investigated the magnetostructural properties of ${\text{Mn}}_{(1-x)}{\text{Cr}}_x\text{As}$ compounds, which span from the hexagonal collinear ferromagnet (MnAs) to the orthorhombic noncollinear spin-spiral (CrAs). First-principles density functional theory calculations were employed for ${\text{Mn}}_{(1-x)}{\text{Cr}}_x\text{As}$ to explore the ground state crystal and magnetic structures, magnetism, spin-spiral propagation vectors, symmetric and antisymmetric exchange interactions, and magneto-optical properties such as x-ray magnetic circular dichroism, Kerr, and Faraday effects. Monte Carlo simulations were employed to estimate the magnetic transition temperatures and magnetic entropy change with respect to the applied magnetic field. The calculated equilibrium lattice parameters, magnetic moments, and transition temperatures showed good agreement with available experimental data, reinforcing the validity of our theoretical approach. Analysis of the symmetric and antisymmetric exchange interactions provide deeper insight into the noncollinear magnetic ordering in CrAs and the substituted systems. In the noncollinear magnetic configurations, the first two nearest-neighbor (NN) and next two NN symmetric Heisenberg exchange interactions are of opposite sign with comparable magnitude inducing a magnetic frustration and exhibiting a long-range oscillatory behavior implying the presence of Ruderman-Kittel-Kasuya-Yosida interactions. Understanding the intricate role of competing magnetic exchange interactions and their coupling with the crystal structure is crucial for describing the emergence of helimagnetic ordering in ${\text{Mn}}_{(1-x)}{\text{Cr}}_x\text{As}$.

Close

PrevNext

View figure in article

• Chemical bonding
• Kerr effect
• Magnetic phase transitions
• Magneto-optics
• Magnetocaloric effect
• Structural properties
• Helimagnets
• Density functional calculations
• Monte Carlo methods