Physical properties of newly synthesized noncentrosymmetric TaIrB and NbIrB superconductors: an extensive comparison of GGA and LDA functional investigations.

In recent years, noncentrosymmetric (NCS) structural compounds have received much attention from the scientific community in the exploration for the unconventional nature of superconductivity with exciting physical properties. This study uses the comprehensive generalized gradient approximation (GGA) and local density approximation (LDA) to gain insights into the physical properties of two recently synthesized Ir-based NCS superconductors, TaIrB and NbIrB. The structural parameters, mechanical performance, electronic structure, Debye temperature, melting temperature, electronic specific heat, and electron-phonon coupling constant of TaIrB and NbIrB are explored and discussed in detail.

DFT Insights into MAX Phase Borides HfAB [A = S, Se, Te] in Comparison with MAX Phase Carbides HfAC [A = S, Se, Te].

In this work, density functional theory (DFT)-based calculations were performed to compute the physical properties (structural stability, mechanical behavior, and electronic, thermodynamic, and optical properties) of synthesized MAX phases HfSB, HfSC, HfSeB, HfSeC, and HfTeB and the as-yet-undiscovered MAX carbide phase HfTeC. Calculations of formation energy, phonon dispersion curves, and elastic constants confirmed the stability of the aforementioned compounds, including the predicted HfTeC. The obtained values of lattice parameters, elastic constants, and elastic moduli of HfSB, HfSC, HfSeB, HfSeC, and HfTeB showed fair agreement with earlier studies, whereas the values of the aforementioned parameters for the predicted HfTeC exhibit a good consequence of B replacement by C.

Investigation of the Influence of Pressure on the Physical Properties and Superconducting Transition Temperature of Chiral Noncentrosymmetric TaRhB and NbRhB.

TaRhB and NbRhB compounds exhibit noncentrosymmetric superconductivity with a chiral structure. Density functional theory-based ab-initio calculations have been executed to analyze the structural properties, mechanical stability, ductility/brittleness behaviors, Debye temperature, melting temperature, optical response to incident photon energy, electronic characteristics, and superconducting transition temperature of chiral TaRhB and NbRhB compounds under pressure up to 16 GPa. Both the chiral phases are mechanically stable and exhibit ductile nature under the studied pressure.

Effect of Pressure on the Superconducting Transition Temperature and Physical Properties of CaPdP: A DFT Investigation.

CaPdP is a recently reported superconducting material belonging to the well-known ThCrSi-type family. First-principles density functional theory calculations have been carried out to investigate the structural, mechanical, thermophysical, optical, electronic, and superconducting properties of the CaPdP compound under pressure. To the best of our knowledge, this is the first theoretical approach to studying the pressure effect on the fundamental physical and superconducting properties of CaPdP.

Semiconducting to metallic transition with outstanding optoelectronic properties of CsSnCl perovskite under pressure.

Inorganic non-toxic metal halide perovskites have taken the dominant place in commercialization of the optoelectronic devices. The first principles simulation has been executed with the help of density functional theory to investigate the structural, optical, electronic and mechanical properties of non-toxic CsSnCl metal halide under various hydrostatic pressures up to 40 GPa. The analysis of optical functions displays that the absorption edge of CsSnCl perovskite is shifted remarkably toward the low energy region (red shift) with enhanced pressure.

Correction: Narrowing band gap and enhanced visible-light absorption of metal-doped non-toxic CsSnCl metal halides for potential optoelectronic applications.

[This corrects the article DOI: 10.1039/C9RA10407K.].

Narrowing band gap and enhanced visible-light absorption of metal-doped non-toxic CsSnCl metal halides for potential optoelectronic applications.

Non-toxic (lead-free) inorganic perovskites have seized the leading position in the race for the commercialization of solar cells and other photovoltaic devices. The present study is the first theoretical approach to show that metal (Cr/Mn)-doped CsSnCl perovskites exhibit high optical absorption, high photoconductivity, and high dielectric constant not only in the visible but also in the ultraviolet region of light energy due to the narrowing band gap. We carried out density functional theory (DFT) investigations to find the structural, electronic, optical, and mechanical properties of pristine CsSnCl, Cr-, and Mn-doped CsSnCl samples in detail.