Superconducting Properties ofMgB2from First Principles

Superconducting properties of MgB2 from first principles.

Solid MgB(2) has rather interesting and technologically important properties, such as a very high superconducting transition temperature. Focusing on this compound, we report the first nontrivial application of a novel density-functional-type theory for superconductors, recently proposed by the authors. Without invoking any adjustable parameters, we obtain the transition temperature, the gaps, ...

Superconducting high-pressure phase of platinum hydride from first principles

Xiang-Feng Zhou ( ),1,2 Artem R. Oganov,3,4 Xiao Dong ( ),1 Lixin Zhang ( ),1 Yongjun Tian( ),5 and Hui-Tian Wang ( )1,2,* 1School of Physics and Key Laboratory of Weak-Light Nonlinear Photonics, Nankai University, Tianjin 300071, China 2National Laboratory of Solid State Microstructures, Nanjing University, Nanjing 210093, China 3Department of Geosciences, Department of Physics and Astronomy, ...

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...

First principles calculationsof elastic properties of metalsMichael

Thermal properties of materials from first principles

In the search of clean and efficient energy sources intermediate temperature solid oxide fuel cells are among the prime candidates. What sets the limit of their efficiency is the solid electrolyte. A promising material for the electrolyte is ceria. This thesis aims to improve the characteristics of these electrolytes and help provide thorough physical understanding of the processes involved. Th...