Related papers: Magnetic borophenes from evolutionary search
Magnetic 2D materials have achieved significantly consideration owing to their encouraging applications. A variation of these 2D materials by occurrence of defects, by the transition-metal doping or adsorption or by the surface…
The contribution of the polarization associated with the noncollinear parts of spins in the dielectric permeability tensor of multiferroic materials is considered. As the equilibrium state, we consider the systems of parallel spins, so we…
Based on density functional theory combined with low-energy models, we explore the magnetic properties of a hybrid atomic-thick two-dimensional (2D) material made of Germanene doped with fluorine atoms in a half-fluorinated configuration…
We report on a density functional theory study demonstrating the coexistence of weak ferromagnetism and antiferroelectricity in boron-deficient MgB6. A boron vacancy produces an almost one dimensional extended molecular orbital, which is…
Very recently, two-dimensional(2D) boron sheets (borophene) with rectangular structure has been grown successfully on single crystal Ag(111) substrates.The fabricated boroprene is predicted to have unusual mechanical properties. We…
First-principles density functional theory (DFT) study of embedding V and Nb atom in monovacant and divacant graphene is reported. Complete/almost complete spin polarization is verified for V/Nb embedding in MV/DV graphene. The origin of…
We report a density-functional-theoretic study of the stability and electronic structure of two recently proposed borophene sheets with Pmmn symmetry and nonzero thickness. We then investigate nanoribbons (BNRs) derived from these…
We propose a concept of half-semiconductor antiferromagnets in which both spin-polarized valence and conduction bands belong to the same spin channel with completely compensated spontaneous magnetization. Using density functional theory…
The phenomenological theory of ferroelectricity in spiral magnets presented in [M. Mostovoy, Phys. Rev. Lett. 96, 067601 (2006)] is generalized to describe consistently states with both uniform and modulated-in-space ferroelectric…
We study the electronic transport properties of two-dimensional (2D) fully-hydrogenated borophene (namely, borophane), using the density functional theory and non-equilibrium Green's function approaches. Borophane shows a perfect electrical…
The first-principles full-potential linearized augmented plane-wave method based on density functional theory is used to investigate electronic structure and magnetic properties of hypothetical binary compounds of I$^{A}$ subgroup elements…
Gaining control of the building blocks of magnetic materials and thereby achieving particular characteristics will make possible the design and growth of bespoke magnetic devices. While progress in the synthesis of molecular materials, and…
The structures and magnetic properties of the Co-Zr-B alloys near the Co5Zr composition were studied using adaptive genetic algorithm and first-principles calculations to guide further experimental effort on optimizing their magnetic…
Using a joint approach of density functional theory and model calculations, we demonstrate that a prototypical charge ordered half-doped manganite, La$_{1/2}$Ca$_{1/2}$MnO$_3$ is multiferroic. The combination of a peculiar charge-orbital…
The key physical property of multiferroic materials is the existence of a coupling between magnetism and polarization, i.e. magnetoelectricity. The origin and manifestations of magnetoelectricity can be very different in the available…
Density functional based simulations are employed to explore magnetoelectric effects in iron-based oxides, showing a unique layered structure. We theoretically predict CaFeO2 to be a promising magnetoelectric, showing…
Based on density functional theory calculations, we investigated the two-dimensional in-plane ordered MXene (i-MXenes), focusing particularly on the magnetic properties. It is observed that robust two-dimensional magnetism can be achieved…
Altermagnets, with spin splitting and vanishing magnetization, have been attributed to many fascinating phenomena and potential applications. In particular, integrating ferroelectricity with altermagnetism to enable magnetoelectric coupling…
Within the broad class of multiferroics (compounds showing a coexistence of magnetism and ferroelectricity), we focus on the subclass of "improper electronic ferroelectrics", i.e. correlated materials where electronic degrees of freedom…
Ba2CoGe2O7, crystallizing in the noncentrosymmetric but nonpolar structure, belongs to a special class of multiferroic materials, whose properties are predetermined by the rotoinversion symmetry. Unlike inversion, the rotoinversion symmetry…