Related Experiment Video
Updated: May 14, 2026

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
Published on: October 12, 2019
Communication: Van der Waals corrections for an improved structural description of telluride based materials
1Laboratoire de Physique Théorique de la Matière Condensée, Université Pierre et Marie Curie, 4 Place Jussieu, F-75252 Paris Cedex 05, France.
Abstract:
Density functional theory (DFT), using the generalized gradient approximation, fails to reproduce the structure of liquid tellurides, which manifests by an overestimation of the interatomic bond distances. Here, we take into account dispersion forces in a semi-empirical way and apply such DFT simulations to liquid Ge(15)Te(85). Substantial improvement of the simulated structure factor and pair distribution function is found, together with a change in the diffusion constant. A detailed analysis shows that such dispersion forces strongly affect the local geometry and first coordination shell of the atoms, whereas angular distributions remain unchanged.
Related Concept Videos
Van der Waals Equation
First, the attractive forces between molecules, which are stronger at higher densities and reduce the pressure, are considered by adding to the pressure a term equal to the square of the molar density multiplied by a positive coefficient a. Second, the volume...
Van der Waals Interactions
Predicting Molecular Geometry
Imperfections in Crystal Structure: Stoichiometric Point Defects
The Van der Waals Equation
Crystal Field Theory - Octahedral Complexes
To explain the observed behavior of transition metal complexes (such as colors), a model involving electrostatic interactions between the electrons from the ligands and the electrons in the unhybridized d orbitals of the central metal atom has been developed. This electrostatic model is crystal field theory (CFT). It helps to understand, interpret, and predict the colors, magnetic behavior, and some structures of coordination compounds of transition metals.
CFT focuses on...

