Electronic Properties, Linear and Nonlinear Performance of KAgCh (Ch = S, Se) Compounds: A First-Principles Study

Abstract

In the current study, the peculiar nonlinear optical (NLO) properties of KAgCh (Ch = S, Se) and their structural, electronic, and thermodynamic properties are computed utilizing the FP-LAPW (full-potential linearized augmented plane wave) approach as embedded in Wein2K code. The Perdew–Burke–Ernzerh of generalized gradient approximation (PBE-GGA) was considered for the structural optimization. The computed bandgaps are found to be 2.57 and 2.39 eV for KAgS and KAgSe, respectively. Besides the structural and electronic properties, we also computed the refractive indices n(ω), surface energy loss function (SELF), and nonlinear optical susceptibilities. The estimated refractive indices, energy band gap, and their frequency dependence for the investigated KAgCh (Ch = S, Se) compounds, along with the NLO coefficients, are found to be in good agreement with the earlier reports. These current findings suggest that KAgCh (Ch = S, Se) can be recommended for nonlinear optical applications in the near-infrared spectrum.

An Examination of the Vibrational, Mechanical, Thermoelectric Features and Stability of Novel Half‐Heusler XVIn (X = Pd, Pt) by Density Functional Theory Computation

“…In the current work, first-principles calculations were performed using the full-potential linearized augmented planewave (FP-LAPW) method provided by the WIEN2k package. [19,20] The preferred mBJ potential [21] was used to precisely predict band structure calculations, along with the local density approximation (LDA), Perdew, Burke, and Ernzerhof (PBE), and generalized gradient approximation (GGA), [22,23] to describe the electronic exchange and correlation potentials. The bandgap notwithstanding, a serious problem in earlier conventional LDA and GGA techniques without these modifications is addressed.…”

“…The maximum vector responsible for Fourier expansion of the density (G max ) was set to a magnitude of 14. For sampling the first Brillouin zone, a total of 10 000 special k-points [19,24] were selected. The power-cut zone, which separated the valence and core region, was set to À6.0 Ry.…”

Theoretical insights into the structural, optoelectronic, thermoelectric, and thermodynamic behavior of novel quaternary LiZrCoX (X = Ge, Sn) compounds based on first-principles study

“…The optical functions such as the electron loss function L(u) and n(u) can be determined using Kramers-Kronig relations. 61,62 LðuÞ ¼…”

Comprehensive analysis of novel cubic HgCrO3 perovskite: a first principles, structural, thermodynamic, and magnetic properties study for spintronic applications

“…Table 1 shows that the compound under investigation has a negative formation energy, indicating that it is thermodynamically stability. 30,31 This stability is essential in understanding the compound's behaviour in various applications, such as in materials science and catalysis. It indicates that HgCrO 3 is likely to exist and persist in the examined conditions, making it a valuable material for certain applications.…”