Search arXiv⌕ Search
Home/Archive/arXiv

arXiv · 2008.09080

First-principles studies of the electronic and magnetic structures and bonding properties of boron subnitride B$_{13}$N$_2$

Samir F. Matar·Vladimir L. Solozhenko
View original source ↗Read source document ↗Export metadata ↓

Also available from

Abstract

Rhombohedral B$_{12}$ unit is viewed as a host matrix embedding linear tri-atomic arrangements of elements (E) resulting in a relatively large family of boron-rich compounds with B$_{12}${E-E-E} generic formulation. The present work focuses on boron subnitride, B$_{13}$N$_2$ that we express in present context as B$_{12}${N-B-N}. Within well established quantum density functional theory (DFT) a full study of its electronic properties is provided. Also linear triatomic arrangements in view of the existence in simple compounds such as sodium azide NaN$_3$, i.e., Na$^I${N-N-N} and calcium cyanamide, Ca$^{II}${N-C-N}, we devised Sc$^{III}${N-B-N} to establish comparison with B$_{12}${N-B-N}. ScBN$_2$ is calculated to be cohesive and possessing N-B-N isolated from ScIII with dB-N = 1.33 Å. In B$_{12}${N-B-N} an elongated dB-N=1.43 Å is identified due to the bonding of N with one of the two B12 boron substructures, B1 with the formation of "3B...N-B-N...3B"-like complex accompanied by a magnetic instability. Spin polarized (SP) calculations led to the onset of magnetization on central boron with M=1 $μ_B$ in a stable half-ferromagnetic ground state observed from the electronic density of states (DOS). The results are backed with total energy and calculations in both non-spin-polarized (NSP) and spin-polarized stabilizing the latter configuration over a broad range of volumes from M(V) plots. Further illustrative results are given with the charge densities (total and magnetic) and electron localization function (ELF).

Explore related subjects

cond-mat.mtrl-sci

Keep this discovery

Explore connections, maps & timelines

BibTeXRIS

Samir F. Matar, Vladimir L. Solozhenko. 2020-08-20. First-principles studies of the electronic and magnetic structures and bonding properties of boron subnitride B$_{13}$N$_2$. https://doi.org/10.1016/j.jssc.2020.121840

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↗