Structure maps for hcp metals from first-principles calculations

Structure maps for hcp metals from first-principles calculations

Ohad Levy,1,2 Gus L. W. Hart,3 and Stefano Curtarolo1,4,* 1Department of Mechanical Engineering and Materials Science and Department of Physics, Duke University, Durham, North Carolina 27708, USA 2Department of Physics, NRCN, P.O. Box 9001, Beer-Sheva, Israel 3Department of Physics and Astronomy, Brigham Young University, Provo, Utah 84602, USA 4Department of Materials and Interfaces, Weizmann ...

Band structure engineering of TiO2 from first-principles calculations

Probing hydrogen interactions with amorphous metals using first-principles calculations.

Amorphous metals are interesting candidates for use as H(2) purification membranes and occur in some applications of H(2) storage. We introduce a general strategy combining density functional theory and statistical mechanics for quantitatively predicting the properties of interstitial H in amorphous metals. We systematically investigate H solubility in amorphous Fe(3)B, comparing our results wi...

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...