First-principles thermodynamical properties of semiconductors

High-Pressure Properties of Several Narrow Bandgap Semiconductors from First-Principles Calculations

First-principles investigation of anistropic hole mobilities in organic semiconductors.

We report a simple first-principles-based simulation model (combining quantum mechanics with Marcus-Hush theory) that provides the quantitative structural relationships between angular resolution anisotropic hole mobility and molecular structures and packing. We validate that this model correctly predicts the anisotropic hole mobilities of ruberene, pentacene, tetracene, 5,11-dichlorotetracene ...

Part II Diluted Magnetic Semiconductors First-Principles Study of the Magnetism of Diluted Magnetic Semiconductors

We report the density-functional-theory calculations of the exchange interactions and Curie temperature for a series of III-V and II-VI diluted magnetic semiconductors. We focus the discussion on the role of the holes in the establishing the ferromagnetic order in various systems. We suggest a method of the quantitative characterization of the properties of the holes. It is shown that there are...

Thermodynamical properties of stellar matter

Starting from the Helmholtz free energy we calculate analytically first-and second-order derivatives, as internal energy and specific heats, for the ideal system and the exchange and correlation interactions covering a broad range of degeneracy and relativity. The complex physics of Coulomb interactions is expressed by Padé Approximants, which reflect the actual state of our knowledge with high...

Electronic properties of oligoacenes from first principles

We present the electronic band structures and dielectric tensors for a series of crystalline linear oligoacenes—i.e., naphthalene, anthracene, tetracene, and pentacene—calculated within the density functional framework. The band dispersions, the effective charge carrier masses, and the optical response are discussed as a function of the oligomer length compared to previously reported calculatio...