S. Saleem^a, U. Parveen^a, H. AL-Ghamdi^b,*, M. Yaseen^a, I. Sajjad^a, Nasarullah^a

Chalcogenide Letters, Vol.22, No.3, pp. 223-237, 2025, DOI:10.15251/CL.2025.223.223

Abstract Present research reveals the doping effect on physical properties of Sr_1-xFe_xS by employing ab-initio calculations. The negative formation energy and optimization outcomes exhibit the stability of the Sr_1-xFe_xS alloys with ferromagnetic phase. Spin dependent band structure (BS) and density of states (DOS) interpret that Sr_1-xFe_xS revealed half metallic ferromagnetic (HMF) nature at 6.25% and 12.5% of Fe doping while metallic character is revealed at 25% concentration of dopant. Spin-up state of Sr_0.9375Fe_0.0625S and Sr_0.8750Fe_0.1250S depicts semiconductive behavior with bandgap value of 2.01/2.33 eV, correspondingly, while metallic in spin-down channel. The magnetism in the system is mainly originated because… More >

Muhammad Abdullah Khan¹, Muhammad Usman², Yuhong Zhao^1,3,4,*

CMC-Computers, Materials & Continua, Vol.81, No.2, pp. 1905-1952, 2024, DOI:10.32604/cmc.2024.054691 - 18 November 2024

Abstract This comprehensive review examines the structural, mechanical, electronic, and thermodynamic properties of Mg-Li-Al alloys, focusing on their corrosion resistance and mechanical performance enhancement. Utilizing first-principles calculations based on Density Functional Theory (DFT) and the quasi-harmonic approximation (QHA), the combined properties of the Mg-Li-Al phase are explored, revealing superior incompressibility, shear resistance, and stiffness compared to individual elements. The review highlights the brittleness of the alloy, supported by B/G ratios, Cauchy pressures, and Poisson’s ratios. Electronic structure analysis shows metallic behavior with varied covalent bonding characteristics, while Mulliken population analysis emphasizes significant electron transfer within the… More >

Huixin Zhu, Mingzhe Leng^*, Guofeng Jin^*, Heyang Miao

FDMP-Fluid Dynamics & Materials Processing, Vol.19, No.7, pp. 1907-1923, 2023, DOI:10.32604/fdmp.2023.025416 - 08 March 2023

Abstract When aluminum alloys are coupled with dissimilar materials, they often act as corrosion anodes and are suscepted to accelerated corrosion. Therefore, deepening our knowledge of such corrosion phenomena, related mechanisms, and elaborating new prediction model is of great theoretical and practical significance. In this paper, such mechanisms are explained from both macroscopic and microscopic points of view by considering several aspects such as the second phase particle type, grain size, and environmental ions. More specifically, different perspectives on such a problem are elaborated, which take into account: the properties of the coupling pair materials, geometrical… More >

Wei Hu^1,2, Fengjuan Si³, Hongtao Xue¹, Wensheng Li¹, Jun Hu⁴, Fuling Tang^1,*

Journal of Renewable Materials, Vol.11, No.3, pp. 1293-1301, 2023, DOI:10.32604/jrm.2022.023095 - 31 October 2022

Abstract This work investigates the effect of passivation on the electronic properties of inorganic perovskite CsPbI₃ materials by using first-principles calculations with density functional theory (DFT). The passivation effect after the addition of Phenylethylamine (PEA⁺ ) molecule to CsPbI₃ (110) surface is studied. The results of density of states (DOS) calculations show that the CsPbI₃ (110) surface model with I atom terminated reveals new electronic DOS peaks (surface states) near the Fermi level. These surface states are mainly due to the contribution of I-5p orbital and are harmful to the CsPbI₃-based solar cells because they reduce the photoelectric conversion More > Graphic Abstract