Revisiting the nature of chemical bonding in chalcogenides to explain and design their properties
Quantum chemical bonding descriptors have recently been utilized to design materials with
tailored properties. Their usage to facilitate a quantitative description of bonding in …
tailored properties. Their usage to facilitate a quantitative description of bonding in …
Chalcogenides by design: functionality through metavalent bonding and confinement
A unified picture of different application areas for incipient metals is presented. This
unconventional material class includes several main‐group chalcogenides, such as GeTe …
unconventional material class includes several main‐group chalcogenides, such as GeTe …
Quantum ESPRESSO toward the exascale
Q uantum ESPRESSO is an open-source distribution of computer codes for quantum-
mechanical materials modeling, based on density-functional theory, pseudopotentials, and …
mechanical materials modeling, based on density-functional theory, pseudopotentials, and …
[HTML][HTML] WIEN2k: An APW+ lo program for calculating the properties of solids
The WIEN2k program is based on the augmented plane wave plus local orbitals (APW+ lo)
method to solve the Kohn–Sham equations of density functional theory. The APW+ lo …
method to solve the Kohn–Sham equations of density functional theory. The APW+ lo …
Doping by design: enhanced thermoelectric performance of GeSe alloys through metavalent bonding
Doping is usually the first step to tailor thermoelectrics. It enables precise control of the
charge‐carrier concentration and concomitant transport properties. Doping should also turn …
charge‐carrier concentration and concomitant transport properties. Doping should also turn …
Elastic, electronic, optical and thermoelectric properties of the novel Zintl-phase Ba2ZnP2
We report and discuss the results of a detailed first-principles calculations of the structural,
elastic, electronic, optical and thermoelectric properties of the new Zintl phase dibarium zinc …
elastic, electronic, optical and thermoelectric properties of the new Zintl phase dibarium zinc …
Distinguishing between chemical bonding and physical binding using electron localization function (ELF)
K Koumpouras, JA Larsson - Journal of Physics: Condensed …, 2020 - iopscience.iop.org
To distinguish between chemical bonding and physical binding is usually simple. They
differ, in the normal case, in both interaction strength (binding energy) and interaction length …
differ, in the normal case, in both interaction strength (binding energy) and interaction length …
Strengthening and Toughening Hierarchical Nanocellulose via Humidity-Mediated Interface
Undoubtedly humidity is a non-negligible and sensitive problem for cellulose, which is
usually regarded as one disadvantage to cellulose-based materials because of the …
usually regarded as one disadvantage to cellulose-based materials because of the …
Modeling polymorphic molecular crystals with electronic structure theory
GJO Beran - Chemical reviews, 2016 - ACS Publications
Interest in molecular crystals has grown thanks to their relevance to pharmaceuticals,
organic semiconductor materials, foods, and many other applications. Electronic structure …
organic semiconductor materials, foods, and many other applications. Electronic structure …
Classification of properties and their relation to chemical bonding: Essential steps toward the inverse design of functional materials
To design advanced functional materials, different concepts are currently pursued, including
machine learning and high-throughput calculations. Here, a different approach is presented …
machine learning and high-throughput calculations. Here, a different approach is presented …