Abstract:Electronic, optical, elastic, properties of Copper nitride (Cu 3 N) in cubic anti-ReO 3 phase have been studied using the full-potential augmented plane waves (FP-LAPW) within density functional theory (DFT) framework. Generalized gradient approximation (GGA), local density approximation (LDA), Perdew-Burke-Ernzerhof generalized parameterization of gradient approximation (GGA-PBE), and new modified Becke and Johnson GGA (MBJ-GGA) have been used for exchange-correlation potentials. The structural properties suc… Show more
“…So, as we see, also there are big differences between our results and those illustrated in Table 1 Recently, Rahmati et al, 1 have published a paper in Materials Research 2014; 17(2): 303-310. They have investigated the structural, elastic, electronic and optical properties of Cu 3 N in its phase cubic anti-ReO 3 structure.…”
contrasting
confidence: 76%
“…Firstly, it is to be noted that the numerical value of the density of Cu 3 N material in its phase cubic anti-ReO 3 structure obtained by Rahmati et al, 1 illustrated in Table 1 is wrong. Secondly, because the longitudinal (v l ), transverse (v t ) and average (v m ) elastic wave velocities, and the Debye temperature θ D are directly related to the density (please, see the formulas of equations. (6), (7) and (8) in the Ref.…”
mentioning
confidence: 98%
“…(6), (7) and (8) in the Ref. 1 ), so also, the numerical values of (v l ), (v t ), (v m ) and θ D are also wrong.…”
mentioning
confidence: 99%
“…The numerical values of the density, the longitudinal (v l ), transverse (v t ), and average (v m ) elastic wave velocities, and the Debye temperature of Cu 3 N material in its phase cubic anti-ReO 3 structure obtained by Rahmati et al, 1 are illustrated in Table 1.…”
mentioning
confidence: 99%
“…This error is certainly due to the inaccuracy application of the formula used by Rahmati et al, 1 to calculate the density. So using the lattice parameter and the elastic constants obtained by Rahmati et al, 1 of Cu 3 N material in its phase cubic anti-ReO 3 structure, the right numerical values of the density, the longitudinal (v l ), transverse (v t ) and average (v m ) elastic wave velocities, and the Debye temperature are presented in Table 2.…”
“…So, as we see, also there are big differences between our results and those illustrated in Table 1 Recently, Rahmati et al, 1 have published a paper in Materials Research 2014; 17(2): 303-310. They have investigated the structural, elastic, electronic and optical properties of Cu 3 N in its phase cubic anti-ReO 3 structure.…”
contrasting
confidence: 76%
“…Firstly, it is to be noted that the numerical value of the density of Cu 3 N material in its phase cubic anti-ReO 3 structure obtained by Rahmati et al, 1 illustrated in Table 1 is wrong. Secondly, because the longitudinal (v l ), transverse (v t ) and average (v m ) elastic wave velocities, and the Debye temperature θ D are directly related to the density (please, see the formulas of equations. (6), (7) and (8) in the Ref.…”
mentioning
confidence: 98%
“…(6), (7) and (8) in the Ref. 1 ), so also, the numerical values of (v l ), (v t ), (v m ) and θ D are also wrong.…”
mentioning
confidence: 99%
“…The numerical values of the density, the longitudinal (v l ), transverse (v t ), and average (v m ) elastic wave velocities, and the Debye temperature of Cu 3 N material in its phase cubic anti-ReO 3 structure obtained by Rahmati et al, 1 are illustrated in Table 1.…”
mentioning
confidence: 99%
“…This error is certainly due to the inaccuracy application of the formula used by Rahmati et al, 1 to calculate the density. So using the lattice parameter and the elastic constants obtained by Rahmati et al, 1 of Cu 3 N material in its phase cubic anti-ReO 3 structure, the right numerical values of the density, the longitudinal (v l ), transverse (v t ) and average (v m ) elastic wave velocities, and the Debye temperature are presented in Table 2.…”
Summary
The ABC2 type ternary semiconductors have attracted much attention owing to their increasing fundamental and technological interest in optoelectronic, thermoelectric and nuclear detector applications. In this paper, using first‐principles methods, we first time reported on structural, optoelectronic, and thermophysical properties of two newly designed ABC2 type ternary semiconductor pnictides namely, K3Cu3P2 and K3Ni3P2. For the comparative analysis of the properties derived from density‐functional‐theory, we employed the most accurate full‐potential linearized augmented plane wave method. To count for electronic correlation and exchange interactions in compounds K3Cu3P2 and K3Ni3P2, we employed modified‐Becke‐Johnson potential and generalized‐gradient‐approximation (GGA) subjected to Hubbard potential U in the form of GGA + U method, respectively. Both the compounds are found to be stable mechanically and thermodynamically, and hence could be synthesized. From the calculated electronic band structures we predict direct band gap semiconducting nature of the compounds with band gap values of order 1.7 eV (spin up)and 1.82 eV (spin down)for K3Ni3P2 and 1.8 eV for K3Cu3P2. The density of states revealed that Ni‐3d and Cu‐3d states contribute mainly in the valence band of the compounds, having moderate spin symmetry in up and down spin polarized states. The calculated optical band gap for K3Ni3P2 is 1.9 eV (spin up) and 1.88 eV (spin down); while for K3Cu3P2 it is 1.8 eV. The optical spectra also showed that the main peak occurred due to hybridization of Ni/Cu‐d states. The optical dispersive spectra exhibit that both materials are efficient absorbers of photons in the UV region. On the other hand, the value of reflectivity is low in IR to visible region, while strong reflectivity is observed in UV part of the spectrum. To investigate the magnetic nature, the computed cell magnetic moment for K3Ni3P2 is 3.0 μB. As such, these materials are suitable in thermophysical and optoelectronic devise applications.
scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.