The isolation and characterisation of natural products remains a challenge in chemistry owing to nature's magnificent diversity. Natural products or natural product derivatives have always been used in traditional medicine to treat a variety of diseases. T ...
We investigate how various treatments of exact exchange affect defect charge transition levels and band edges in hybrid functional schemes for a variety of systems. We distinguish the effects of long-range vs short-range exchange and of local vs nonlocal e ...
Increased market pressure, sharp competition and globalisation are some of the main challenges faced nowadays by companies, pushing them to continuously evaluate the suitability of their business model and to look for new opportunities. Electronic commerce ...
Band offsets of the Ge/GeO2 interface are calculated through a hybrid density functional scheme. We first generate a model of disordered GeO2 through ab initio molecular dynamics to describe the oxide component. For addressing the interface, we then consid ...
Defect levels of dangling bonds in silicon and germanium are determined within their respective band gaps through the use of hybrid density functionals. To validate our approach, we first considered the dangling bond in silicon finding two well-separated d ...
The determination of band alignments and defect levels is demonstrated for the technologically relevant Si-SiO2-HfO2 gate stack. The proposed scheme, which combines first-principles molecular dynamics for model generation and hybrid density functionals for ...
