Dynamic flexoelectric effect in perovskites from first-principles calculations

Pair modes of organic cations in hybrid perovskites: Insight from first-principles calculations of supercell models

We have studied the properties of the prototype hybrid organic-inorganic perovskite CH3NH3PbI3 using relativistic density functional theory (DFT). For our analysis we introduce the concept of CH3NH + 3 “pair modes”, that is, characteristic relative orientations of two neighboring CH3NH + 3 cations. In our previous work [Phys. Rev. B 94, 045201(2016)] we identified two preferential orientations ...

Ammonia synthesis from first-principles calculations.

The rate of ammonia synthesis over a nanoparticle ruthenium catalyst can be calculated directly on the basis of a quantum chemical treatment of the problem using density functional theory. We compared the results to measured rates over a ruthenium catalyst supported on magnesium aluminum spinel. When the size distribution of ruthenium particles measured by transmission electron microscopy was u...

Tight-binding Hamiltonian from first-principles calculations

The tight-binding method attempts to represent the electronic structure of condensed matter using a minimal atomic-orbital like basis set. To compute tight-binding overlap and Hamiltonian matrices directly from first-principles calculations is a subject of continuous interest. Usually, first-principles calculations are done using a large basis set or long-ranged basis set (e.g. muffin-tin orbit...

Magnetism of Chromia from First-Principles Calculations

Atomic structure of metal-halide perovskites from first principles

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