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La$_{0.67}$Sr$_{0.33}$Mn$_{1-x}$Ti$_x$O$_{3}$ ($0 \le x \le 0.20$) polycrystalline materials are prepared by employing lower annealing temperature compared to the temperatures reported for the materials of the same composition. The…
Graphitic carbon nitride nanosheets are among 2D attractive materials due to presenting unusual physicochemical properties.Nevertheless, no adequate information exists about their mechanical and thermal properties. Therefore, we used…
First, we present a two-dimensional lattice gas model with anisotropic interactions which explains the experimentally observed transition from a dominant c(2x2) ordering of the CdTe(001) surface to a local (2x1) arrangement of the Cd atoms…
We have investigated experimentally how properties of NdFeAsO0.8F0.2 superconductor affected due to the substitution of the calcium by the neodymium. We have synthesized polycrystalline Nd1-xCaxFeAsO0.8F0.2 samples with x=0, 0.01, 0.025,…
The electronic structure and size-scaling of optoelectronic properties in cycloparaphenylene carbon nanorings are investigated using time-dependent density functional theory (TDDFT). The TDDFT calculations on these molecular nanostructures…
2H phase (trigonal prismatic D3h) of layered two-dimensional (2D) transition metal dichalcogenides (TMDs) have attracted a lot of interests due to the superior electronic and optoelectronic properties. However, flexible electronic devices…
MAX phases have great potential under demands of both high-temperature and high-stress performance, with their mixed atomic bonding producing the temperature and oxidation resistance of ceramics with the mechanical resilience of metals.…
The anisotropy of the electronic structure of ternary nanolaminate V2GeC is investigated by bulk-sensitive soft x-ray emission spectroscopy. The measured polarization-dependent emission spectra of V L2,3, C K, Ge M1 and Ge M2,3 in V2GeC are…
The structural, vibrational, thermodynamical and optical properties of technologically important, weakly coupled MAX compound, Sc2AlC are calculated using density functional theory (DFT). The structural properties of Sc2AlC are compared…
Diamond-like carbon (DLC) films are synthesized on Si using plasma enhanced chemical vapor deposition. The role of substrate bias and nitrogen doping on the structural evolution and local elastic modulus of DLC films are systematically…
The promise of enhanced performance has motivated the study of one dimensional nanomaterials, especially aligned carbon nanotubes (A-CNTs), for the reinforcement of polymeric materials. While early work has shown that CNTs have remarkable…
The structural, electronic, optical and vibrational properties of LiN$_3$ under high pressure have been studied using plane wave pseudopotentials within the generalized gradient approximation for the exchange and correlation functional. The…
Interlayer coupling in two-dimensional (2D) layered nanomaterials can provide us novel strategies to evoke their superior properties, such as the exotic flat bands and unconventional superconductivity of twisted layers, the formation of…
Thin films of CdTe were deposited on glass substrates by thermal evaporation. From the XRD measurements itis found that the films are of zinc-blende-type structure. Transmittance, absorption, extinction, and refractive coefficients are…
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…
Substitution of Cu for Ni in the Kondo lattice system CeNi$_2$Al$_3$ results in a simultaneous optimization of the three interdependent thermoelectric parameters: thermoelectric power, electrical and thermal conductivities, where the…
Combining theory with experiments, we study the phase stability, elastic properties, electronic structure and hardness of layered ternary borides AlCr2B2, AlMn2B2, AlFe2B2, AlCo2B2, and AlNi2B2. We find that the first three borides of this…
It has been recently reported (S. Lee et al., Nature Materials 12, 392, 2013) that superlattices where layers of the 8% Co-doped BaFe2As2 superconducting pnictide are intercalated with non superconducting ultrathin layers of either SrTiO3…
Ternary pnictides semiconductors with II-IV-V2 stoichiometry hold potential as cost effective thermoelectric materials with suitable electronic transport properties, but their lattice thermal conductivities ($\kappa$) are typically too…
Structural, vibrational, and lattice dielectric properties of CdCu{3}Ti{4}O{12} are studied using density-functional theory within the local spin-density approximation, and the results are compared with those computed previously for…