Calcium-atom-modified boron phosphide (BP) biphenylene as an efficient hydrogen storage material.

Porous nanosheets have attracted significant attention as viable options for energy storage materials because of their exceptionally large specific surface areas. A recent study (, 2024, , 33-39) has demonstrated that Li/Na-metalized inorganic BP-biphenylene (b-BP) and graphenylene (g-BP) analogues possess suitable functionalities for hydrogen (H) storage. Herein, we evaluate the H storage performance of alkaline earth metal (AEM = Be, Mg, Ca)-decorated b-BP and g-BP structures based on first-principles density functional theory (DFT) calculations.

Effects of oxygen variation on the improved structural stability, electronic and optical properties of ZnTeO compounds.

Crystalline ZnTeO thin films are promising materials for next generation photovoltaics. However, their structural stability and optical nonlinearity potential in bulk form have not been reported. Here, structural, electronic and optical properties of ZnTeO composites have been thoroughly studied using genetic algorithm and density functional theory (DFT).

First-principles studies on the effects of halogen adsorption on monolayer antimony.

Using first-principles calculations, we carry out systematic studies on the electronic, magnetic and structural properties of halogenated β-phase antimonene. We consider two different levels of halogen adatom coverage i.e.

Thermoelectric and piezoelectric properties of the predicted AlInN composites based on ab initio calculations.

Theoretical investigations of the thermoelectric and piezoelectric characteristics in the AlInN system have been carried out based on a first principles approach in combination with the semi-classical Boltzmann transport concept and density functional perturbation theory. Based on our previous work, herein, the study specimens AlInN, AlInN, AlInN, AlInN, AlInN, and AlInN have been predicted to be stable phases. These novel phases intrinsically exhibit moderate positive Seebeck curves (199.

Investigation of Melting Dynamics of Hafnium Clusters.

Melting dynamics of hafnium clusters are investigated using a novel approach based on the idea of the chemical similarity index. Ground state configurations of small hafnium clusters are first derived using Basin-Hopping and Genetic Algorithm in the parallel tempering mode, employing the COMB potential in the energy calculator. These assumed ground state structures are verified by using the Low Lying Structures (LLS) method.

Analysis of thin plates with holes by using exact geometrical representation within XFEM.

This paper presents analysis of thin plates with holes within the context of XFEM. New integration techniques are developed for exact geometrical representation of the holes. Numerical and exact integration techniques are presented, with some limitations for the exact integration technique.