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The electronic band structures along with Fermi surface, anisotropy, Vickers hardness, analysis of Mulliken populations, optical and thermodynamic properties were studied for the first time. The optimized unit cell parameters are compared…

Materials Science · Physics 2018-08-22 P. Barua , M. M. Hossain , M. A. Ali , M. M. Uddin , S. H. Naqib , A. K. M. A. Islam

DFT and AIMD are used to investigate the structural, stability, electronic, thermal, and optical properties of the quasi-2D C2N2O structure. The structure exhibits thermal and energy stability, signifying robustness under ambient…

Materials Science · Physics 2026-04-30 Hemn. G. H , Nzar. R. Abdullah , Vidar Gudmundsson

This work reports on the elastic and electronic properties of the newly discovered superconductor Th2NiC2 (A .Machado, et al., Supercond. Sci. Technol. 25 (2012) 045010) as obtained within ab initio calculations. We found that Th2NiC2 is…

Superconductivity · Physics 2012-08-23 I. R. Shein , A. L. Ivanovskii

We report a significant enhancement of superconducting transition temperature ($\textit{T}_\textrm{c}$) of transition metal dichalcogenide (TMD) superconductor $\textrm{NbTe}_2$ from 0.56 K to 2.8 K. Detailed x-ray structure analysis…

The recent synthesis of nitrogen-doped monolayer amorphous carbon (MAC @N) opens new possibilities for multifunctional materials. In this study, we have investigated the nitrogen doping limits and their effects on MAC@N's structural and…

We have studied the physical properties of M2InC (M = Zr, Hf and Ta) MAX phases ternary carbides using density functional theory (DFT) methodology. The structural, elastic and electronic properties are revisited (and found to be in good…

Materials Science · Physics 2018-05-23 F. Sultana , M. M. Uddin , M. A. Ali , M. M. Hossain , S. H. Naqib , A. K. M. A. Islam

The alloying effect on the lattice parameters, isostructural mixing enthalpies and ductility of the ternary nitride systems Cr1-xTMxN (TM=Sc, Y; Ti, Zr, Hf; V, Nb, Ta; Mo, W) in the cubic B1 structure has been investigated using…

Materials Science · Physics 2014-07-10 Liangcai Zhou , David Holec , Paul. H. Mayrhofer

Extracting reliable information on certain physical properties of materials, like thermal behavior, such as thermal transport, which can be very computationally demanding. Aiming to overcome such difficulties in the particular case of…

We present a detailed density functional theory based calculations of the structural, elastic, lattice dynamical, thermophysical, and optoelectronic properties of ternary semiconductors CaZn$_2$X$_2$ (X = N, P, As) in this paper. The…

Materials Science · Physics 2022-11-01 Md. Sajidul Islam , Razu Ahmed , Md. Mahamudujjaman , R. S. Islam , S. H. Naqib

Thermal shock resistance is one of the performance-defining properties for applications where extreme temperature gradients are required. The thermal shock resistance of a material can be described by means of the thermal shock parameter…

Structural and optoelectronic properties of {\alpha}, \{beta}, {\gamma} phases of calcium titanate are studied with the implementation of first-principles quantum-chemical calculations in the framework of DFT. When optimizing the geometry,…

Materials Science · Physics 2022-11-01 D. D. Nematov , A. S. Burhonzoda , F. Shokir

The electronic structure in the new transition metal carbide Ti4SiC3 has been investigated by bulk-sensitive soft x-ray emission spectroscopy and compared to the well-studied Ti3SiC2 and TiC systems. The measured high-resolution Ti L, C K…

The electronic structures of epitaxially grown films of Ti3AlC2, Ti3SiC2 and Ti3GeC2 have been investigated by bulk-sensitive soft X-ray emission spectroscopy. The measured high-resolution Ti L, C K, Al L, Si L and Ge M emission spectra are…

The structural, electronic, and elastic properties of three mixed transition metal carbonitrides TiNxC1-x, ZrNxC1-x, and HfNxC1-x (0<x<1) with the rock-salt structure were calculated at ambient and elevated up to 50 GPa hydrostatic…

Materials Science · Physics 2014-03-11 V. Krasnenko , M. G. Brik

Theoretical calculations of the elastic response of carbon composites and amorphous carbon are reported. The studied composites consist of crystalline nanoinclusions, either spherical diamonds or carbon nanotubes, embedded in amorphous…

Materials Science · Physics 2011-11-09 Maria Fyta , P. C. Kelires

In this article, we conduct comparative studies on the optical properties of metallic carbon nanotubes. Firstly, we compare the complex dielectric constant predicted by an analytical model, the Linear Surface Conductivity Model, with…

The nickel--carbon system has received increased attention over the past years due to the relevance of nickel as a catalyst for carbon nanotube and graphene growth, where Nickel carbide intermediates may be involved or carbide interface…

Materials Science · Physics 2017-02-01 Jeffrey Kelling , Peter Zahn , Jörg Schuster , Sibylle Gemming

Polycrystalline MgB2-xCx samples with x=0.05, 0.1, 0.2, 0.3, 0.4 nano-particle carbon powder were prepared using an in-situ reaction method under well controlled conditions to limit the extent of C substitution. The phases, lattice…

Superconductivity · Physics 2015-06-24 S. Soltanian , J. Horvat , X. L. Wang , P. Munroe , S. X. Dou

We have investigated experimentally how properties of NdFeAsO0.8F0.2 superconductor affected due to the substitution of the Ca2+/Nd3+ doping. Based on the XRD data refinement, various structural parameters such as lattice parameters, bond…

Superconductivity · Physics 2019-05-29 F. Shahbaz Tehrani , V. Daadmehr

Three new phases of ternary transitional metal carbides, namely MAX phases, Nb4SiC3, Nb4GeC3 and Nb4GaC3 were proposed by means of density functional theory, and they were all predicted to be mechanically stable. It was figured out that the…

Materials Science · Physics 2015-09-15 Teng Yue , Baochang Wang , Weiwei Sun , Zhu Xiao-shuo , Feng Xiao-xue , Yan Mu-fu , Fu Yu-dong