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In the present paper, the electronic, structural, thermodynamic, and elastic properties of cubic $PbGeO_{3}$ perovskite oxide are presented and computed using the WIEN2K code. The structural properties have been evaluated and they are in…
Biomembranes adopt varying morphologies that are vital to cellular functions. Many studies use computational modeling to understand how various mechanochemical factors contribute to membrane shape transformations. Compared to…
Accurate computational predictions of metal-organic frameworks (MOFs) and their properties is crucial for discovering optimal compositions and applying them in relevant technological areas. This work benchmarks density functional theory…
Machine learning materials properties measured by experiments is valuable yet difficult due to the limited amount of experimental data. In this work, we use a multi-fidelity random forest model to learn the experimental formation enthalpy…
Hybrid perovskites have been at the forefront of condensed matter research particularly in context of device applications primarily in relation to applications in the field of solar cells. In this article, we demonstrate that several new…
We report synthesis, structural, magnetic, specific heat and Density Functional Theory (DFT) studies on MgCNi3 superconductor. Polycrystalline MgCNi3 samples are synthesized through standard solid state reaction route and found to…
Molecular Dynamics (MD) simulations are vital for exploring complex systems in computational physics and chemistry. While machine learning methods dramatically reduce computational costs relative to ab initio methods, their accuracy in…
In order to provide a comprehensive theoretical description of MgSiO$_3$ at extreme conditions, we combine results from path integral Monte Carlo (PIMC) and density functional molecular dynamics simulations (DFT-MD) and generate a…
We investigate the electronic structure of SrMnO$_3$ with Density Functional Theory (DFT) plus Dynamical Mean-Field Theory (DMFT). Within this scheme the selection of the correlated subspace and the construction of the corresponding Wannier…
Among emerging energy materials, halide and chalcogenide perovskites have garnered significant attention over the last decade owing to the abundance of their constituent species, low manufacturing costs, and their highly tunable…
At extreme pressures of approximately 500 GPa, conditions characteristic of the deep interiors of super-Earths, the combination of NaCl-type MgO and post-perovskite-type MgSiO3 (PPv) has been reported to produce a post-PPv phase of Mg2SiO4…
Using first-principal density functional theory (DFT) we explained the importance of pseudopotential for decribing the electronic and vibrational properties of rutile TiO2 (R-TiO2). Calculations were performed using the generalized gradient…
Metal halide perovskites have shown extraordinary performance in solar energy conversion technologies. They have been classified as "soft semiconductors" due to their flexible corner-sharing octahedral networks and polymorphous nature.…
In the development of highly efficient photovoltaic cells, solid perovskite systems have demonstrated unprecedented promise, with the figure of merit exceeding nineteen percent of efficiency. In this paper, we investigate the optical and…
In computational materials science, a common means for predicting macroscopic (e.g., mechanical) properties of an alloy is to define a model using combinations of descriptors that depend on some material properties (elastic constants,…
Chalcogenide perovskites have emerged as non-toxic and stable photovoltaic materials, acting as an alternative to lead halide hybrid perovskites having similar optoelectronic properties. In the present work, we report the electronic and…
We have performed ab-initio calculations using plane-wave ultraviolet pseudopotential technique based on the density-functional theory (DFT) to study the structural, mechanical, electronic, optical and thermodynamic properties of…
Cesium based halide perovskites, such as CsPbI3 and CsSnI3, have emerged as exceptional candidates for next generation photovoltaic and optoelectronic technologies, but their practical application is limited by temperature dependent phase…
Halide perovskites have emerged as one of the most interesting materials for optoelectronic applications due to their favorable properties, such as defect-tolerance and long charge carrier lifetimes, which are attributed to their dynamic…
Halide perovskites (HPs) are widely viewed as promising photovoltaic and light-emitting materials for their suitable band gaps in the visible spectrum. Density functional theory (DFT) calculations employing (semi)local exchange-correlation…