Related papers: Exploring the Cs-Te phase space via high-throughpu…
The design of corrosion-resistant high entropy alloys (CR-HEAs) is challenging due to the alloys' virtually astrological composition space. To facilitate this, efficient and reliable high-throughput exploratory approaches are needed. Toward…
The electronic structures of CeRhSn and CeRuSn are self-consistently calculated within density functional theory using the local spin density approximation for exchange and correlation. In agreement with experimental findings, the analyses…
In this work, we report an ab initio investigation based on density functional theory of the structural, energetic and electronic properties of 2D layered chalcogenides compounds based in the combination of the transition-metals (Ti, Zr,…
First-principles calculations based on Density functional theory (DFT) and Heyd, Scuseria and Ernzerhof (HSE) adopt PBE approximation-a new version of the generalized gradient approximation (GGA). It has studied lattice parameter,…
Layered IV-VI$_2$ compounds often exist in the CdI$_2$ structure. Using the evolution algorithm and first-principles calculations, we predict a novel layered structure of silicon ditelluride (SiTe$_2$) that is more stable than the CdI$_2$…
We present a computational screening of experimental structural repositories for fast Li-ion conductors, with the goal of finding new candidate materials for application as solid-state electrolytes in next-generation batteries. We start…
The expansiveness of compositional phase space is too vast to fully search using current theoretical tools for many emergent problems in condensed matter physics. The reliance on a deep chemical understanding is one method to identify local…
High-resolution imaging has revolutionized materials science by offering detailed insights into the atomic structures of materials. Electron microscopy and spectroscopy rely on analysing backscattered and transmitted electrons as well as…
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…
Cadmium telluride (CdTe) and cadmium zinc telluride (CdZnTe) have been regarded as promising semiconductor materials for hard X-ray and Gamma-ray detection. The high atomic number of the materials (Z_{Cd} =48, Z_{Te} =52) gives a high…
Expanding the library of known inorganic materials with functional electronic or magnetic behavior is a longstanding goal in condensed matter physics and materials science. Recently, the transition metal chalchogenides including selenium…
A first-principles method, based on density functional perturbation theory, is presented for computing the leading order tunability of high-dielectric-constant materials.
This chapter provides a tutorial overview of first principles methods to describe the properties of matter at the ground state or equilibrium. It begins with a brief introduction to quantum and statistical mechanics for predicting the…
We revisit first-principles predictions of structural, ferroelectric, and electronic properties in aluminum-based III-V nitride alloys, focusing on Al1-xScxN and Al1-xBxN. Using density functional theory within a unified 48-atom supercell…
Silicon telluride (Si2Te3) is a two-dimensional semiconductor with unique structural properties due to the size contrast between Si and Te atoms. A recent experiment shows that the material turns metallic under hydrostatic pressure, while…
Accurate first-principles predictions of the structural, electronic, magnetic, and electrochemical properties of cathode materials can be key in the design of novel efficient Li-ion batteries. Spinel-type cathode materials Li$_x$Mn$_2$O$_4$…
Bi2Se3 and Bi2Te3 are layered compounds of technological importance, being excellent thermoelectric materials as well as topological insulators. We report density functional theory calculations of the atomic, electronic and thermoelectric…
The optimization of secondary phase in thermoelectric(TE) materials can {helps in improvisation of material's efficiency}. Being a potential {contender} for lower temperature TE application, bismuth telluride(Bi$_2$Te$_3$) nanoparticles…
Ab initio techniques have revolutionised the way in which theory can help practitioners to explore critical mechanisms that govern reactions or properties, and to develop new strategies for materials discovery and design. Yet, their…
The fundamental quantity governing the mechanical and thermodynamic properties of a crystalline solid is its electronic charge density. Yet, its direct use for the rapid prediction of materials properties remains challenging due to its high…