Related papers: Diverse magnetism in stable and metastable structu…
Using density functional theory calculations we establish the hitherto unknown compound CrCTe$_3$ to be a stable anti-ferromagnetic semiconductor in the R$\bar{3}$ crystal structure with an indirect fundamental gap . Successive layers in…
The crystallographic, magnetic, and transport properties of the van der Waals bonded, layered compound CrTe3 have been investigated on single crystal and polycrystalline materials. The crystal structure contains layers made up of lozenge…
Chromium ditelluride, CrTe$_2$, is an attractive candidate van der Waals material for hosting 2D magnetism. However, how the room-temperature ferromagnetism of the bulk evolves as the sample is thinned to the single-layer limit has proved…
We report a comparative neutron single crystal diffraction study of the structural and magnetic properties of layered halides CrCl$_3$ and $\alpha$-RuCl$_3$, which host a honeycomb arrangement of transition metal ions with distinct…
We systematically study the pristine and doped chromium arsenide (CrAs) in six different crystal structures to investigate the structural, magnetic, and optical properties for real applications by first-principles calculations. First, we…
We investigate magnetic properties of CrTe$_2$ within the density functional theory (DFT) approach in ferromagnetic phase and combination of DFT and dynamical mean field theory (DFT+DMFT) approach in paramagnetic phase. We show that few…
Based on first-principles electron structure calculations and employing the frozen-magnon approximation we study the exchange interactions in a series of transition-metal binary alloys crystallizing in the zinc-blende structure and…
New materials are currently sought for use in spintronics applications. Ferromagnetic materials with half metallic properties are valuable in this respect. Here we present the electronic structure and magnetic properties of binary compounds…
Layered transition-metal compounds with controllable magnetic behaviors provide many fascinating opportunities for the fabrication of high-performance magneto-electric and spintronic devices. The tuning of their electronic and magnetic…
Two-dimensional chromium ditelluride (CrTe2) is a promising ferromagnetic layered material that exhibits long-range ferromagnetic ordering in the monolayer limit. The formation energies of the different possible structural phases (1T, 1H,…
We present a combined theoretical and experimental study of two quaternary Heusler alloys CoFeCrGe (CFCG) and CoMnCrAl (CMCA), promising candidates for spintronics applications. Magnetization measurement shows the saturation magnetization…
We investigate the electronic structures and magnetic properties of RbSe and CsTe compounds in CsCl, RS and ZB structures by using first-principles calculation. It is shown that these two compounds exhibit half-metallic ferromagnetism with…
The iron arsenide Sr2CrO3FeAs with the tetragonal Sr2GaO3CuS-type structure was synthesized and its crystal structure re-determined by neutron powder diffraction. In contrast to previous X-ray crystallographic studies, a mixed occupancy of…
Low dimensional magnetism has been powerfully boosted as a promising candidate for numerous applications. The stability of the long-range magnetic order is directly dependent on the electronic structure and the relative strength of the…
The emergence of the field of spintronics brought half-metallic ferromagnets to the center of scientific research. A lot of interest was focused on newly created transition-metal pnictides (such as CrAs) and chalcogenides (such as CrTe) in…
The recent synthesis of the chromium selenide compound LiCrSe$_2$ constitutes a valuable addition to the ensemble of two-dimensional triangular lattice antiferromagnets (2D-TLA). In this work we present the very first comprehensive study of…
Based on the different covalent versus ionic chemical bonding and isoelectronic rutile CrO2, CrNF is proposed starting from ordered rutile derivative structures subjected to full geometry optimizations. The ground state structure defined…
Magnetic structures of metastable perovskites ScCrO3, InCrO3 and TlCrO3, stabilized under high-pressure and high-temperature conditions, have been studied by neutron powder diffraction. Similar to the other orthochromites LnCrO3…
\textit{Ab-initio} calculations based on density functional theory (DFT) are performed to study the structural, electronic, and magnetic properties of two-dimensional (2D) free-standing honeycomb CrAs. We show that CrAs has low buckled…
We apply the density-functional theory to study various phases (including non-magnetic (NM), anti-ferromagnetic (AFM), and ferromagnetic (FM)) in monolayer magnetic chromium triiodide (CrI$_3$), a recently fabricated 2D magnetic material.…