Search arXiv⌕ Search
Home/Archive/arXiv

arXiv · 2512.18253

Multi-Functional Properties of Manganese Pnictides: A First-Principles Study on Magneto-Optics and Magnetocaloric Properties

Jayendran S·Abhishek K G·Suresh R·Helmer Fjellvåg·Ravindran P
View original source ↗Read source document ↗Export metadata ↓

Abstract

Magnetic refrigeration presents an energy-efficient and environmentally benign alternative to traditional vapour-compression cooling technologies. It relies on the magnetocaloric effect, in which the temperature of a magnetic material changes in response to variations in an applied magnetic field. Optimal magnetocaloric materials are characterized by a significant change in magnetic entropy under moderate magnetic field. In this study, we systematically investigated the inter-atomic exchange interactions, magnetic anisotropy energy and magnetocaloric properties of MnX (X = N, P, As, Sb, Bi) using a combination of density functional theory and Monte-Carlo simulations. Additionally, the magneto-optical Kerr and Faraday spectra were computed using the all-electron, fully relativistic, full-potential linearized muffin-tin orbital method. The largest Kerr effect observed in MnBi can be inferred as a combined effect of maximal exchange splitting of Mn 3d states and the large spin-orbit coupling of Bi. To extract site-projected spin and orbital moments, spin-orbit coupling and orbital polarization correction are accounted in the present calculation, which shows good agreement between the moment obtained from the X-ray magnetic circular dichroism sum rule analysis, spin-polarized calculation, and experimental studies. The magnetic transition temperatures predicted through Monte-Carlo simulations were in good agreement with the corresponding experimental values. Our results provide a unified microscopic understanding of magnetocaloric performance and magneto-optical activity in Mn-based pnictides and establish a reliable computational framework for designing next-generation magnetic refrigeration materials.

Explore related subjects

cond-mat.mtrl-sciphysics.comp-ph

Keep this discovery

Explore connections, maps & timelines

BibTeXRIS

Jayendran S, Abhishek K G, Suresh R, Helmer Fjellvåg, Ravindran P. 2025-12-20. Multi-Functional Properties of Manganese Pnictides: A First-Principles Study on Magneto-Optics and Magnetocaloric Properties. https://arxiv.org/abs/2512.18253

Cite the original work for its findings. Save a collection to share your selection of sources.

KEEP EXPLORING

Related papers

arXiv2026

Incommensurate structural and magnetic modulations in potassium-rich cryptomelane, K$_x$Mn$_8$O$_{16}$ ($x\approx1.45$)

Cryptomelane is a hollandite-like material consisting of K$^+$ cations in an $α$-MnO$_2$ tunnel-like crystallographic motif. Cryptomelane with stoichiometry K$_x$Mn$_8$O$_{16}$ ($x\approx1.45$) has been synthesized and its magnetic properties investigated using variable-temperature magnetic susceptibility, heat capacity, and neutron powder diffraction. Three distinct transitions at $T_1=184$\,K, $T_2=54.5$\,K, and $T_3=24$\,K are observed. At $T_1$ there is a subtle tetragonal$\rightarrow$monoclinic transition associated with emergence of a set of non-magnetic superstructure peaks indexable to a $\vec{k}_\mathrm{struc}\approx0.74\vec{c^*}$ incommensurate modulation parallel to the $α$-MnO$_2$ tunnels. Our findings are consistent with a relation previously reported in titanate hollandites, that $x\approx2|\vec{k}_\mathrm{struc}|$. Magnetic Bragg peaks emerge below $T_2=54.5$\,K, and their positions indicate an incommensurate modulated magnetic structure. The model consistent with the data is a dual-$\vec{k}_\mathrm{mag}$ structure with a ferromagnetic $|\vec{k}_\mathrm{mag}|=0$ component and an incommensurate $\vec{k}_\mathrm{mag}\approx0.37\vec{c^*}$, with the latter most likely to be helical. The period of oscillation of the incommensurate magnetic component is in line with predictions based on a Heisenberg spin Hamiltonian [Mandal \textit{et al}. Phys. Rev. B 90, 104420 (2014)]. Below $T_3=24$\,K, there is a magnetic transition, which gives rise to a different set of magnetic Bragg peaks indicative of a highly complex magnetic structure.

cond-mat.mtrl-sci↗
arXiv2026

An anisotropic functional for two-dimensional material systems

Density function theory is the workhorse of modern electronic structure theory. However, its accuracy in practical calculations is limited by the choice of the exchange-correlation potential. In this respect, two-dimensional materials pose a special challenge, as all these materials and their heterostructures have a crucial similarity. The underlying atomic structures are strongly spatially inhomogeneous, implying that current exchange-correlation functionals, that in almost all cases are isotropic, are ill-prepared for an accurate description. We present an anisotropic screened-exchange potential, that remedies this problem and reproduces the band-gap of 2D materials as well as the piecewise linearity of the total energy with fractional occupation number.

cond-mat.mtrl-sci↗
arXiv2026

Thermally-driven reorientation of the Néel vector in altermagnetic MnTe

Altermagnets are novel magnetic systems that possess a spin-polarized electronic band structure without a net magnetic moment, making them promising for device applications. Hexagonal MnTe, a prototypical altermagnet, arguably exhibits the most properties consistent with theoretical predictions, including an anomalous Hall effect despite a vanishing net magnetization, and altermagnetinduced electronic band splitting. However, fundamental questions remain, including why some effects only appear significantly below the magnetic ordering temperature. Here, we resolve this discrepancy by revealing a reorientation of the Néel vector in single-crystalline MnTe. The Néel vector points 30° from the a-axis at low $T$, before aligning directly with the a-axis around $T\simeq 260$ K. We attribute this to single-ion anisotropy, which depends on temperature-dependent lattice parameters. We obtained these results using muon-spin spectroscopy, magnetization measurements, and X-ray diffraction; we show that the findings are consistent with neutron diffraction. Manipulating this effect, for example through strain, could unlock sensitive electronic detection schemes for external stimuli, paving the way for functional altermagnetic devices.

cond-mat.mtrl-sci↗