X-ray spectra and features of the electron energy structure of TaC, TaN, HfC, TaC0.5N0.5, and Hf0.5Ta0.5C

Electrons, phonons and superconductivity in rocksalt and tungsten–carbide phases of CrC

“…As we have mentioned in the computational details, equation ( 2) is not accurate for materials with λ >1.5. For this reason, we have also calculated the superconducting transition temperature for RS-CrC by using equation (5). From this equation, T C is found to be 34.61, 33.56, 32.61 and 31.66 K for Coulomb pseudopotentials µ * = 0.1, 0.11, 0.12 and 0.13.…”

“…Several experimental and theoretical efforts have been made to investigate the electronic properties of TMCs. Experimental investigations include the analysis of x-ray spectra [1][2][3][4][5], photoelectron spectroscopy [6], high-energy electron-energy loss spectroscopy [7], and angle-resolved photoelectron spectroscopy [8]. On the theoretical side, the full-potential linear muffin tin orbital (LMTO) [9][10][11][12][13][14][15], the tight-binding method within the Extended Huckel approximation [16], the full-potential linearized augmentedplane-wave method [17][18][19] and the ab initio pseudopotential method within the local density approximation (LDA) [20], as well as the generalized gradient approximation (GGA) [21,22], have been employed to investigate the electronic properties of TMCs.…”

Electronic structure, Compton profiles and optical properties of TaC and TaN

“…In our calculations, the lattice constant of TaC (Fm-3m) was taken as a¼4.466Å (Lavrent'ev et al, 2007), while in TaN (P-62m) the lattice parameters were a ¼5.221 and c ¼2.921Å (Cao et al, 2008). Using the standard truncation criteria for the CRYSTAL03 code, self-consistent-field (SCF) calculations were performed at 120 (297) k points in the irreducible Brillouin zone (BZ) for TaC (TaN).…”

“…(see, for example, Toth, 1974). Earlier theoretical studies on computation of electronic structure of TaC and TaN have mainly stressed the nature of bonding (Ihara et al, 1976;Freeman, 2003, 2005;Sahnoun et al, 2005;Wu et al, 2005;Viñ es et al, 2005;Lavrent'ev et al, 2007;Zeng et al 2007;Cao et al, 2008).…”

Atomic Layer Deposition of Ta–N-Based Thin Films Using a Tantalum Source

“…Transition-metal nitrides, carbides, and carbonitrides ͑for example, Ta-N, Ta-C, or Ta-C-N͒ are widely studied materials in the semiconductor industry. [1][2][3][4][5][6][7] A significant characteristic of tantalum nitride is its appearance in different modifications. Depending on several process parameters, the sterical lattice structure and, therefore, the corresponding film properties can be changed.…”