Related papers: Stable Half-Metallic Monolayers of FeCl$_2$
Recently, two-dimensional ferromagnetic semiconductors have been an important class of materials for many potential applications in spintronic devices. Based on density functional theory, we systematically explore the magnetic and…
Chemically and mechanically exfoliated MoS$_2$ single-layer samples have substantially different properties. While mechanically exfoliated single-layers are mono-phase (1H polytype with Mo in trigonal prismatic coordination), the chemically…
We use density functional theory to calculate the electronic band structures, cohesive energies, phonon dispersions, and optical absorption spectra of two-dimensional In$_2$X$_2$ crystals, where X is S, Se, or Te. We identify two…
The alkali halides, known as ionic crystals, have the NaCl-type or CsCl-type structure as the ground state. We study the structural, vibrational, and electronic properties of two-dimensional (2D) ionic crystals from first-principles. Two…
Epitaxial FeRh(100) films (CsCl structure, $\sim 10\ ML\ $ thick), prepared {\it in-situ} on a W(100) single crystal substrate, have been investigated via valence band and core level photoemission. The presence of the temperature-induced,…
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…
The electronic and magnetic properties of transition metal dichalcogenides are known to be extremely sensitive to their structure. In this paper we study the effect of structure on the electronic and magnetic properties of mono- and bilayer…
Van der Waals magnetic materials are building blocks for novel kinds of spintronic devices and playgrounds for exploring collective magnetic phenomena down to the two-dimensional limit. Chromium-tellurium compounds are relevant in this…
The crystal structure of the layered iron arsenide Sr3Sc2O5Fe2As2 was determined between 300 and 10 K. The lattice parameters of the tetragonal cell decrease anisotropically according to delta(c)/c : delta(a)/a = 4.2, which results in a…
We searched for stable crystal structures of YFe$_{12}$ using a crystal structure prediction technique based on a genetic algorithm and first-principles calculations. We obtained two monoclinic $C2/m$ structures as metastable phases that…
The structural and magnetic properties of Fe$_{1-x}$Ni$_x$~($x$ = 0.32, 0.36, 0.40, 0.50) alloys have been investigated using synchrotron based x-ray diffraction (XRD) technique with x-rays of wavelength 0.63658 \AA\ down to 50 K…
A trigonal phase existing only as small patches on chemically exfoliated few layer, thermodynamically stable 1H phase of MoS2 is believed to influence critically properties of MoS2 based devices. This phase has been most often attributed to…
We report growth of high-quality single crystals of CeCl3 using a modified Bridgman Stockbarger method in an infrared image furnace. The grown crystals are characterized using single-crystal/powder X-ray diffraction, Laue X-ray diffraction,…
Using electronic structure calculations based on density functional theory, we predict and study the structural, mechanical, electronic, magnetic and transport properties of a new full Heusler chalcogenide, namely, Fe$_2$CrTe, both in bulk…
We report synthesis of non superconducting parent compound of iron chalcogenide, i.e., FeTe single crystal by self flux method. The FeTe single crystal is crystallized in tetragonal structure with the P4/nmm space group. The detailed SEM…
We present the first systematic study of the stability of the structure and electrical properties of FeCl$_3$ intercalated few-layer graphene to high levels of humidity and high temperature. Complementary experimental techniques such as…
The magnetic structure and phase diagram of the layered ferromagnetic compound Fe$_3$GeTe$_2$ has been investigated by a combination of synthesis, x-ray and neutron diffraction, high resolution microscopy, and magnetization measurements.…
We report a study of the structural, magnetic, transport, and thermodynamic properties of polycrystalline samples of CeRhC$_2$. CeRhC$_2$ crystallizes in a tetragonal structure with space group $P4_1$ and it orders antiferromagnetically…
Two-dimensional materials hosting ferroelectricity and ferromagnetism are crucial for low-power and high-speed information processing technologies. However, intrinsic 2D multiferroics in the monolayer limit are rare. Here, we demonstrate…
Inspired by recent experimental realizations of two-dimensional (2D) metals and alloys, we theoretically investigate the stability and electronic properties of monolayer (ML) Fe-C compounds and pure Fe. According to our and others…