Related papers: Magnetic borophenes from evolutionary search
Multiferroics are materials with coexisting electric and magnetic orders that are of central importance for fundamental research and technological applications. Unfortunately, intrinsic multiferroics that operate at room temperature remain…
Altermagnetism has recently emerged as a new class of spin compensated magnetic materials that exhibit momentum dependent spin splitting despite having zero net magnetization. The origin of these electronic signatures lies in symmetry…
With a combined ab initio density functional and model Hamiltonian approach we establish that in the recently discovered multiferroic phase of the manganite Sr$_{1/2}$Ba$_{1/2}$MnO$_{3}$ the polar distortion of Mn and O ions is stabilized…
Born effective charge (BEC), a fundamental quantity in lattice dynamics and ferroelectric theory, provides a quantitative measure of linear polarization response to ionic displacements. However, it does not account for higher-order effects,…
The search of new superhard materials has received a strong impulse by industrial demands for low-cost alternatives to diamond and $c$-BN, such as metal borides. In this Letter we introduce a new family of superhard materials, "fused…
The discovery of two-dimensional (2D) materials possessing switchable spontaneous polarization with atomic thickness opens up exciting opportunities to realize ultrathin, high-density electronic devices with potential applications ranging…
Cubic perovskite-structure ABO$_3$ and A$_{1-x}$A$^{\prime}$$_x$BO$_3$-type oxides have been investigated extensively while their hexagonal-structure versions have received minimal attention, even though they are multiferroic and can form…
Experimentally observation of borophene nanoribbons (BNRs) motivated us to carry out a comprehensive investigation on BNRs, decomposed from {\chi}_3 sheet, using density functional theory. Our results show that the stability and also the…
We present results based on local spin density calculations of a computational search for half-metallic (HM) antiferromagnetic (AFM) materials within the class of double perovskite structure oxides LaM'M''O3 that incorporate open shell 3d…
A tight-binding model of 8-Pmmn borophene, a two-dimensional boron crystal, is developed. We confirm that the crystal hosts massless Dirac fermions and the Dirac points are protected by symmetry. Strain is introduced into the model, and it…
Altermagnets are colinear compensated magnets whose magnetic symmetries at zero spin-orbit coupling break spin degeneracy leading to spin-split electronic and magnonic bands that reflect an underlying multipolar order. When there is an…
A new electronic structure principle, viz. the minimum magnetizability principle (MMP) has been proposed and also has been verified through ab initio calculations, to extend the domain of applicability of the conceptual density functional…
Altermagnets host an array of magnetic multipoles, which are often visualized and studied in the reciprocal space. In the real space, the relative phase of the multipoles of the spin-density around atoms determines whether a system is an…
We report an unusual evolution of structure and magnetism in stoichiometric MnO clusters based on an extensive and unbiased search through the potential energy surface within density functional theory. The smaller clusters, containing up to…
Parity-time-reversal-symmetric odd-parity antiferromagnetic (AFM1) materials are of interest for their symmetry-enabled quantum transport and optical effects. These materials host odd-parity terms in their band dispersion, leading to…
The dielectric response in a magnetic field is routinely used to probe the existence of coupled magnetic and elastic order in the multiferroics. However, here we demonstrate that magnetism is not necessary to produce a magnetocapacitance…
In multiferroic TbMn$_2$O$_5$, the behavior of the terbium ions forms a crucial part of the magneto-electric coupling. The result is a magnetically induced reversal of the electric polarization at 2 T. In this article we present the first…
Based on crystal chemistry rationale and calculations within the density functional theory DFT, the U:B system is complemented with additional binary compounds UB3, U2B6, and UB6 possessing two-dimensional 2D and 3D boron substructures.…
Ferroelectricity can exist in elemental phases as a result of charge transfers between atoms occupying inequivalent Wyckoff positions. We investigate the emergence of ferroelectricity in two-dimensional elemental materials with buckled…
Spin-polarized antiferromagnets have recently gained significant interest because they combine the advantages of both ferromagnets (spin polarization) and antiferromagnets (absence of net magnetization) for spintronics applications. In…