Related papers: A metallic CrS$_2$ phase bridging the gap between …
The term "MAX phase" refers to a very interesting and important class of layered ternary transition-metal carbides and nitrides with a novel combination of both metal and ceramic-like properties that have made these materials highly…
Next-generation electronics calls for new materials beyond silicon for increased functionality, performance, and scaling in integrated circuits. Carbon nanotubes and semiconductor nanowires are at the forefront of these materials, but have…
Knorringite, the Cr-end-member of the pyrope garnet series (Nixon et al. 1968), often occur in high proportions in kimberlite garnets and is thus used for tracing high-pressure deep-earth conditions favorable to the formation of diamonds,…
We develop parameters for the interlayer Kolmogorov-Crespi (KC) potential to study structural features of four transition metal dichalcogenides (TMDs): MoS$_2$, WS$_2$, MoSe$_2$ and WSe$_2$. We also propose a mixing rule to extend the…
For layered materials, the interlayer stacking is a critical degree of freedom tuning electronic properties, while its microscopic characterization faces great challenges. The transition-metal dichalcogenide 1T-TaS$_2$ represents a novel…
A modification of structural phase-field crystal (XPFC) model for an arbitrary pair interaction potential is presented. Formation of 1D and 2D structures for the Lennard-Jones (LJ) potential was studied numerically. The equilibrium lattice…
A uniformly coated MoS2/Carbon-nanocomposite with three-dimensional hierarchical architecture based on carbonized bacterial cellulose (CBC) nanofibers is synthesized by a facile one-step hydrothermal method followed by thermal annealing at…
The immense interest in carbon nanomaterials continues to stimulate intense research activities aimed to realize carbon nanowires, since linear chains of carbon atoms are expected to display novel and technologically relevant optical,…
The layered transition metal dichalcogenide, TaSe2, exhibits rich electronic phenomena across its polymorphs, 1T, 2H, and 3R, largely driven by differences in atomic coordination and c-axis stacking. In the 1T phase, octahedral coordination…
Transition metal dichalcogenides are promising candidates to show long-range ferromagnetic order in the single-layer limit. Based on ab initio calculations, we report the emergence of a charge density wave (CDW) phase in monolayer…
At ambient pressure, sodium, chlorine, and their only known compound NaCl, have well-understood crystal structures and chemical bonding. Sodium is a nearly-free-electron metal with the bcc structure. Chlorine is a molecular crystal,…
Layered chromium tellurides are model systems for studying low-dimensional magnetism in van der Waals materials. We report the synthesis and characterization of K$_{1-x}$CrTe$_2$ single crystals ($x \approx 0.3$), which crystallize in the…
We have investigated the structure of Co$_2$CO$_3$(OH)$_2$ using Density Functional Theory (DFT) simulations as well as Powder X-Ray Diffraction (PXRD) measurements on samples synthesized via deposition from aqueous solution. We consider…
Layer number-dependent band structures and symmetry are vital for the electrical and optical characteristics of two-dimensional (2D) transition metal dichalcogenides (TMDCs). Harvesting 2D TMDCs with tunable thickness and properties can be…
Based on first-principles calculations, we systematically study the electronic, dielectric, and plasmonic properties of two-dimensional (2D) electride materials X$_2$N (X=Ca, Sr). We show that both Ca$_2$N and Sr$_2$N are stable down to…
The finding of superconductivity in Ba0.6K0.4Fe2As2 put the attention on the investigation of compounds that crystallize with ThCr2Si2 structure type such as AT2X2 (A = alkali/ alkaline earth/ rare earth element; T = transition metal and X…
A new layered iron-oxychalcogenide Na2Fe2OSe2 has been synthesized and structurally characterized by powder X-ray diffraction. The structure is formed by alternate stacking of the newly discovered [Fe2OSe2] blocks and double layers of Na.…
In a joint experimental and theoretical study, we investigate the isostructural collapse from the ambient pressure tetragonal phase to a collapsed tetragonal phase for non-superconducting metallic SrFe2As2 and SrFe_1.8Ru_0.2As_2. The…
Layered IV-VI$_2$ compounds often exist in the CdI$_2$ structure. Using the evolution algorithm and first-principles calculations, we predict a novel layered structure of silicon ditelluride (SiTe$_2$) that is more stable than the CdI$_2$…
Understanding of recently reported putative close-to-room-temperature superconductivity in C-S-H compounds at 267 GPa demands reproducible synthesis protocol as well as knowledge of its structure and composition. We synthesized C-S-H…