Hosam O. Elansary¹, Naveed A. Noor², Syed M. Ahmad³, Humza Riaz³, Sohail Mumtaz^4,*

Chalcogenide Letters, Vol.23, No.1, 2026, DOI:10.32604/cl.2026.076592 - 26 January 2026

Abstract Ferrites are remarkable compounds for energy harvesting and spintronic applications. For this purpose, mechanically stable, thermodynamic, photo-catalytic, and ferromagnetic characteristics of ferrites Al₂Mn(S/Se)₄ have been investigated significantly using PBEsol-GGA and modified Becke Johnson potential (TB-mBJ). In order to determine structural stability, we calculate formation energy (E_f) and Born stability criteria that confirm the structural stability of the Al₂Mn(S/Se)₄. 2D and 3D plots of Poisson’s ratio (υ) and linear compressibility are also used to indicate the stability of these materials. Additionally, thermodynamic characteristics reveal that both ferrites are stable. Spin-polarized electronic properties indicate that both ferrites are ferromagnetic More >

M. Tariq^1,2,*, R. Ahmed^1,2, S. A. Tahir¹, B. U. Haq³, F. K. Butt⁴, M. W. Majeed¹, A. Hussain¹

Chalcogenide Letters, Vol.22, No.12, pp. 1067-1079, 2025, DOI:10.15251/CL.2025.2212.1067 - 11 December 2025

Abstract The two-dimensional IV-monochalcogenides, such as lead sulfide (PbS), lead selenide (PbSe), and lead telluride (PbTe), represent a promising class of materials known for their remarkable optoelectronic properties. The calculated binding energies for the puckered phase were –4.25 eV for PbS, –4.20 eV for PbSe, and –3.02 eV for PbTe, indicating strong stability in PbS and PbSe compared to PbTe. The electronic analysis showed that PbS exhibited a band gap of 1.01 eV, while PbSe had a slightly lower band gap of 0.70 eV. Under applied pressure, both materials demonstrated an increase in band gap, rising More >

Fatemeh Mollaamin^1,*, Majid Monajjemi²

Energy Engineering, Vol.122, No.12, pp. 4971-4986, 2025, DOI:10.32604/ee.2025.069945 - 27 November 2025

Abstract Delving alternative high-performance anodes for lithium-ion batteries have always attracted scientist attention. A wide-bandgap semiconductor with excellent mechanical properties, “silicon carbide (SiC)”, has been introduced as the anode electrode. Two-dimensional SiC has special hybridization which can build it as an appropriate substitution for graphene. Energy storage technologies are keys in the extension and function of electric devices. To keep up with steady innovations in saving energy technologies, it is essential to progress corresponding practical strategies. In this research article, SiC has been designed and characterized as an anode electrode for lithium (Li), sodium (Na), beryllium… More > Graphic Abstract

Xiaoguang Lv^1,2, Tao Liu^1,2,*, Han Qin^1,2, Ying Guo^1,2, Jingshan Pan^1,2, Dawei Zhao^1,2, Xiaoming Wu^1,2, Meihong Yang^1,2

CMC-Computers, Materials & Continua, Vol.84, No.1, pp. 1417-1436, 2025, DOI:10.32604/cmc.2025.063852 - 09 June 2025

Abstract The Dynamical Density Functional Theory (DDFT) algorithm, derived by associating classical Density Functional Theory (DFT) with the fundamental Smoluchowski dynamical equation, describes the evolution of inhomogeneous fluid density distributions over time. It plays a significant role in studying the evolution of density distributions over time in inhomogeneous systems. The Sunway Bluelight II supercomputer, as a new generation of China’s developed supercomputer, possesses powerful computational capabilities. Porting and optimizing industrial software on this platform holds significant importance. For the optimization of the DDFT algorithm, based on the Sunway Bluelight II supercomputer and the unique hardware architecture… More >

N. Kanwal^a, M. Ishfaq^a, S. A. Aldaghfag^b, S. Saleem^a, M. Yaseen^a,*

Chalcogenide Letters, Vol.21, No.1, pp. 53-63, 2024, DOI:10.15251/CL.2024.211.53

Abstract In this work, the electro-optical and magnetic characteristics of Be_1-xCr_xS (x= 6.25%, 12.5% and 25%) are brought into investigation by employing full potential linearized augmented plane wave (FP-LAPW) scheme designed within density functional theory (DFT). The stability of the Be_1-xCr_xS alloy is justified by the negative values of formation energy. The band structures and density of states are examined by using GGA functional. Be_1-xCr_xS compound demonstrates the half-metallic (HM) ferromagnetic behavior for all doping concentrations; spin-up channel reveals the metallic character and other spin version displays the semiconductor (SC) behavior. The values of total magnetic moment (µB) More >

H. Ambreen^a, S. Saleem^a, S. A. Aldaghfag^b, M. Zahid^c, S. Noreen^c, M. Ishfaq^a, M. Yaseen^a,*

Chalcogenide Letters, Vol.21, No.4, pp. 365-375, 2024, DOI:10.15251/CL.2024.214.365

Abstract In this study, spin polarized density functional theory (DFT) is implemented to predict physical characteristic of Be_1-xCr_xSe (x = 6.25%, 12.5%, 18.75%, 25%) compound. The electronic characteristics of pure BeSe compound show semiconductor behavior but after Cr doping BeSe elucidate half-metallic ferromagnetism (HMF) for all doping concentrations. The outcomes elucidate the total magnetic moment MTot per Cr-atom are 4.0028, 4.0027, 4.0021 and 4.0002 μB for 6.25%, 12.5%, 18.75%, 25% concentrations, respectively and the magnetism mainly originated from d-state of the impurity atom which is further ensured from the magnetic spin density. Furthermore, the optical parameters are More >

S. Maqsood^a,*, M. A. Javed^b, S. Mumtaz^c, Mohammad K. Al-Sadoon^d

Chalcogenide Letters, Vol.21, No.6, pp. 449-458, 2024, DOI:10.15251/CL.2024.216.449

Abstract In this letter, first-principle computations are utilized in order to explore the Cd-based chalcogenide spinels CdSm₂(S/Se)₄ spinels. Generalized gradient approximation (PBEsolGGA) and modified Becke-Johnson potential (mBJ) are used to calculate structural, mechanical, spin-polarized electronic and magnetic features. The optimization analysis demonstrates that ferromagnetic contends of both chalcogenides releases a greater amount of energy than the anti-ferromagnetic contends. Further, structural and thermodynamic stability are justified through the calculations Born stability criteria and formation energy. Additionally, mechanical features indicate both chalcogenides are ductile in nature through calculations of Poisson's and Pugh ratios. Curie temperature (Tc) in terms of More >

A. Ouahab^a,*, L. Boudaoud^a, N. Boudaoud^b, H. Bradai^a, N. Hachemi^a, S. Menezla^c, N. Bounefla^a

Chalcogenide Letters, Vol.21, No.7, pp. 529-541, 2024, DOI:10.15251/CL.2024.217.529

Abstract The structural and electronic properties of (CdS, CdSe, and CdTe) compounds in rock-salt, zinc-blend, and wurtzite crystal structures were calculated using ab initio calculation. In addition to these properties, the thermodynamic properties were added advantage to clarify their comportment as temperature variation. Under the context of density functional theory DFT, the calculations were carried out using the full potential linearized augmented plane wave FP-LAPW approach. The generalized gradient approximations GGA-PBE established by Perdew-Burke-Ernzerhof and the local density approximation LDA and modified Bucke Jhonson have both been employed for the exchange-correlation energy and related potential MBJ.… More >

N. A. Ismayilova^a,b,*, S. G. Asadullayeva^a,c,d, E. K. Kasumova^e, Kh. A. Hidiyev^a, N. N. Hashimova^c, J. A. Guliyev^a

Chalcogenide Letters, Vol.21, No.7, pp. 493-498, 2024, DOI:10.15251/CL.2024.217.493

Abstract DFT calculation is used to investigate the structural, electronic, optical, and elastic properties of AgCuSe and AgCuS. The calculations are performed using the ATK with generalized gradient approximation (GGA) in combination with Hubbard U correction parameters for both structures. The calculated band gap energies and partial density of state reveal that AgCuS has semiconductor properties unlike this AgCuSe has a metallic nature. The optical properties, real and imaginary parts of dielectric function are obtained for the energy range of 0 to 5 eV. Elastic stiffness coefficients (Cij), bulk modulus (B), shear modulus (G), and Young modulus (E) More >

M. Ishfaq^a, A. Aziz^a, S. A. Aldaghfag^b, S. Noreen^c, M. Zahid^c, M. Yaseen^a,*

Chalcogenide Letters, Vol.21, No.8, pp. 615-629, 2024, DOI:10.15251/CL.2024.218.615

Abstract Herein, structural, optoelectronic, and thermoelectric characteristics of Ba₂CaTeO₆ and Ba₂CaWO₆ oxides double perovskite have been evaluated by first-principles calculations. Enthalpy of formation and tolerance factor are computed to ensure the respective structural and thermodynamical stability. Ba₂CaTeO₆ and Ba₂CaWO₆ have mBJ computed bandgaps of 5.87 eV and 4.20 eV, respectively. Furthermore, the optical parameters like dielectric constants (ԑ₁(ω) & ԑ₂(ω)) and other related parameters are computed. The thermoelectric (TE) parameters were examined using the BoltzTraP package. The ZT values of Ba₂Ca(Te/W)O₆ at 450 K are 0.76/0.79, respectively. The outcomes of the Ba₂CaTeO₆ and Ba₂CaWO₆ double perovskite show that these materials are More >