Half-metallic to ferromagnetic phase transition in CrSH monolayer using DFT+U and BO-MD calculations

Akkarach Sukserm; Jakkapat Seeyangnok; Udomsilp Pinsook

Home/Archive/arXiv

arXiv · 2411.18119

Half-metallic to ferromagnetic phase transition in CrSH monolayer using DFT+U and BO-MD calculations

Akkarach Sukserm·Jakkapat Seeyangnok·Udomsilp Pinsook

View original source ↗Read source document ↗Export metadata ↓

Abstract

We present a comprehensive investigation of the structural, electronic, magnetic, and vibrational properties of CrSH monolayers in the 1T and 2H phases using density functional theory (DFT)+U calculations with a converged Hubbard U value of 5.54 eV and Born-Oppenheimer molecular dynamics (BO-MD) simulations. The ferromagnetic (FM) 1T-CrSH phase is found to be dynamically and thermodynamically stable, exhibiting semiconducting behavior with a band gap of 1.1 eV and a magnetic moment of 3.0 $μ$B per Cr atom. On the other hand, the 2H-CrSH phase is a half-metallic (HM) phase. We found that it is a metastable phase and undergoes a rapid phase transition to the 1T phase under finite temperature at 300 K. Phonon calculations, performed using the finite displacement method and corrected for rotational invariance corrections with Huang and Born-Huang sum rules, resolve spurious imaginary frequencies in the flexural ZA phonon mode near the $Γ$-point, ensuring physical accuracy. These findings establish CrSH monolayers as promising candidates for spintronic and valleytronic applications, with tunable electronic properties enabled by phase engineering.

Explore related subjects

cond-mat.mtrl-sci

Keep this discovery

Explore connections, maps & timelines

BibTeX RIS

Akkarach Sukserm, Jakkapat Seeyangnok, Udomsilp Pinsook. 2024-11-27. Half-metallic to ferromagnetic phase transition in CrSH monolayer using DFT+U and BO-MD calculations. https://arxiv.org/abs/2411.18119

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↗