Q. N. Gao^a, H. L. Zhang^a, Z. H. Dong^a, Y. J. Liu^b, N. N. Zhou^a, P. P. Zhang^a, J. Wang^c,*

Chalcogenide Letters, Vol.22, No.3, pp. 205-221, 2025, DOI:10.15251/CL.2025.223.205

Abstract The structural, mechanical, electronic, and thermodynamic properties of CuC_xSnC_1-xTe (x = 0, 0.03125, 0.0625, 0.125, and 0.25) are investigated through first-principles calculations. The studied structures are all cubic and own negative enthalpy of formation. The elastic constants and mechanical properties (B, G, E and ν) are predicted. The bandgap of SnTe evaluated by HSE06 is 0.25 eV, closing to the experimental data 0.19 eV. All studied Cu-doped compounds behave metallic. In addition, the thermodynamic properties (G, H, S, C_P, and CC_V) of the materials, together with the bulk modulus and thermal expansion coefficient versus temperature have been More >

Yuanyuan Xiong¹, Tong Wu¹, Lixin Sun¹, Mingyu Hu², Jie Yu^1,*

CMC-Computers, Materials & Continua, Vol.85, No.3, pp. 4473-4489, 2025, DOI:10.32604/cmc.2025.067722 - 23 October 2025

Abstract Ag/Al₂O₃ powders are highly effective catalytic materials utilized in the epoxidation of ethylene to produce ethylene oxide. One of the critical challenges in this catalytic process is the stability of nano-sized Ag particles, especially during high-temperature catalysis. However, this issue can be effectively addressed through in-situ reaction synthesis. To gain a deeper understanding of the underlying mechanisms, the phase transformation process and the thermodynamic mechanism of the oxidation reaction in the Ag/Al₂O₃ system have been investigated using first-principles thermodynamic calculations in conjunction with traditional thermodynamic data. These calculations, whose accuracy has been verified, provide valuable insights into… More >

Yury V. Knyazev, Semyon T. Baidak, Yury I. Kuz’min, Alexey V. Lukoyanov^*

CMC-Computers, Materials & Continua, Vol.83, No.3, pp. 4085-4095, 2025, DOI:10.32604/cmc.2025.065091 - 19 May 2025

Abstract The work presents the electronic structure computations and optical spectroscopy studies of half-Heusler ScNiBi and YNiBi compounds. Our first-principles computations of the electronic structures were based on density functional theory accounting for spin-orbit coupling. These compounds are computed to be semiconductors. The calculated gap values make ScNiBi and YNiBi valid for thermoelectric and optoelectronic applications and as selective filters. In ScNiBi and YNiBi, an intense peak at the energy of −2 eV is composed of the Ni 3d states in the conduction band, and the valence band mostly contains these states with some contributions from the… 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 >

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