189 citations · 776 across the 12 of their papers we have counts for
12 papers
Electronic structure beyond the generalized gradient approximation for NiMnGa
D. R. Baigutlin, V. V. Sokolovskiy, O. N. Miroshkina +8
The stability of the nonmodulated martensitic phase, the austenitic Fermi surface and the phonon dispersion relations for ferromagnetic NiMnGa are studied using density functio…
A ternary map of Ni-Mn-Ga Heusler alloys from ab initio calculations
Yu. Sokolovskaya, O. Miroshkina, V. Sokolovskiy +3
In the present work, the aspects of magnetic and structural properties of Ni-Mn-Ga alloys are described in the framework of fist-principles approach and mapped into ternary composi…
Transferable Pair Potentials for CdS and ZnS Crystals
Michael Grünwald, Phillip L. Geissler, Eran Rabani
A set of interatomic pair potentials is developed for CdS and ZnS crystals. We show that a simple energy function, which has been used to describe the properties of CdSe [J. Chem.…
Chemical Raman Enhancement of Organic Adsorbates on Metal Surfaces
A. T. Zayak, Y. S. Hu, H. Choo +4
Using a combination of first-principles theory and experiments, we provide a quantitative explanation for chemical contributions to surface-enhanced Raman spectroscopy for a well-s…
Lattice dynamics and structural stability of ordered Fe3Ni, Fe3Pd and Fe3Pt alloys
Markus E. Gruner, Waheed A. Adeagbo, Alexey T. Zayak +2
We investigate the binding surface along the Bain path and phonon dispersion relations for the cubic phase of the ferromagnetic binary alloys Fe3X (X = Ni, Pd, Pt) for L12 and DO22…
Structural, electronic and magnetic properties of SrRuO under epitaxial strain
A. T. Zayak, X. Huang, J. B. Neaton +1
Using density functional theory within the local spin density approximation, structural, electronic and magnetic properties of SRO are investigated. We examine the magnitude of the…