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Two separate computational algorithms have been used in the current investigation of Full-heusler compounds. One is the pseudo-potential approach used in the Atomistic Tool Kit-Virtual Nanolab, while the other is FP-LAPW method as implemented in WIEN2k. In the computational code, these compounds exhibit mattelic character in both the majority and minority spin channels. According to the WIEN2k and ATK-VNL codes, the computed magnetic moments of these compounds Co2CrZ (Z = As, B, Ga, and Pb) are 4.93 μB and 5.02 μB, 3.00 μB and 3.08 μB, 3.02 μB and 3.16 μB, and 4.07 μB and 4.30 μB, respectively. Between the estimated value and the Slater-Pauling rule, we discovered excellent agreement. These compounds' optical characteristics include reflectivity, refractive index, excitation coefficient, and absorption coefficient, among others. An analysis has been done on the electron energy loss and optical conductivity. Both the electron energy-loss function and the absorption coefficient increase as the energy value increases. As per the results of elastic properties, Co2CrZ compounds with Z = As, Pb are ductile by nature, whereas those with Z = B, Ga are brittle. Co2CrZ (Z = As, B, Ga, and Pb) compounds exhibit metallic behaviour when their Cauchy pressure (CP = C12 - C44) value is positive. [ABSTRACT FROM AUTHOR]

A subclass of ternary intermetallic known as Heusler compounds is being employed in the steel industry to increase material strength. This study examines the structural, electrical, optical, and magnetic properties of Co2VZ (Z=Al, Bi, Ge, Si) compounds using two different methods. First is full potential linearized augmented plane wave (FP-LAPW) method by WIEN2k and second is pseudo potential method by Atomic Tool Kit-Virtual Nano-Lab. The equivalent energy gaps in the minority-spin of Co2VZ (Z= Al, Bi, Ga, Ge) with WIEN2k code, which displays 100% spin polarization, are 0.703, 0.384, 0.186, and 0.67 eV near to the Fermi level. Furthermore, it is discovered that these compounds are absolutely half-metallic ferromagnetic (HMF). With the exception of Co2VBi, which exhibits metallic properties, the aforementioned compounds exhibit 0.525, 0.0, 0.553, and 0.786 eV band gaps in the ATK-VNL code and indicate 100% spin polarization. The magnetic moments of the compounds Co2VZ (Z= Al, Bi, Ga, Ge) are found to be 2.976, 4.003, 1.989, and 3.001 µB, respectively, in the WIEN2k code. The relative magnetic moments of the aforementioned compounds are also 1.991, 3.947, 1.999, and 2.997 µB, according to the ATK-VNL code. [ABSTRACT FROM AUTHOR]

We report the integral elastic, momentum transfer, and inelastic (positronium formation and ionisation) cross sections for positron scattering from structurally related molecules. The molecules chosen for the current investigation are formamide, formylphosphine, formic acid, N -methylformamide, acetone, acetic acid, and formaldehyde. The cross sections were calculated using the optical potential approach and the complex scattering potential-ionisation contribution method for impact energies between 1 and 5 keV. A sizable repository of data is now available for positron scattering from various atoms and molecules; however, data on the impact of positrons on current targets is still scarce and fragmented. While most cross sections are the first of their kind, we analyze our total cross sections (TCSs) with the previous literature available, which has become attractive to researchers trying to model the tracks of charged particles in matter. TCSs have recently seen a resurgence in popularity thanks to their utility in specifying the mean-free path between the collisions of such simulations. We find good qualitative convergence between experimental and theoretical results below and above the positronium formation threshold. However, around the threshold region, a significant discrepancy is encountered, which can be accounted for due to the experiment's lack of forward angle scattering effect discrimination. This level of agreement evolves to become quantitative at intermediate and higher energies., Competing Interests: There are no conflicts to declare., (This journal is © The Royal Society of Chemistry.)

Isoprene, 1,2-butadiene, and their isomers play an important role in aerosols in the atmosphere, interstellar media, and extraterrestrial life. Since electrons are everywhere, studying how electrons interact with these molecules is an important part of studying such environments. To date, however, little investigation has been conducted in this area. Bearing this in mind, we conducted a thorough investigation to report the various electron scattering cross sections of isoprene, 1,2-butadiene, and their isomers. The methods used for this purpose are reliable within the limits of adopted model potentials. The optical potential method was used to get the total elastic and inelastic cross sections, while the complex scattering potential ionization contribution method was used to get the total ionization cross section from the inelastic contribution. The results from these approximations are pretty close to the results from earlier experiments and theories. Furthermore, most of these isomers are being explored for the first time. Besides, their isomeric effect is also discussed. A correlation between the cross sections of molecules is demonstrated, which can be used to predict cross sections of those molecules where previous data are not available.