114 citations · 333 across the 7 of their papers we have counts for
7 papers
Elastic properties of 5d transition-metal carbides: An ab initio study
L. Mex, A. Aguayo, G. Murrieta
We have systematically studied the mechanical stability of group V transition metal carbides TMC (TM = Hf, Ta, W, Re, Os, Ir, Pt, and Au) in the pyrite and fluorite phase, by c…
Density Functional Calculations near Ferromagnetic Quantum Critical Points
I. I. Mazin, D. J. Singh, A. Aguayo
We discuss the application of the density functional theory in the local density approximation (LDA) near a ferromagnetic quantum critical point. The LDA fails to describe the crit…
Absence of Metastable States in Strained Monatomic Cubic Crystals
Michael J. Mehl, Aaron Aguayo, Larry L. Boyer +1
A tetragonal (Bain path) distortion of a metal with an fcc (bcc) ground state will initially cause an increase in energy, but at some point along the Bain path the energy will agai…
Electronic Structure of the Complex Hydride NaAlH4
A Aguayo, D. J. Singh
Density functional calculations of the electronic structure of the complex hydride NaAlH4 and the reference systems NaH and AlH3 are reported. We find a substantially ionic electro…
Why NiAl is an itinerant ferromagnet but NiGa is not
A. Aguayo, I. I. Mazin, D. J. Singh
NiAl and NiGa are closely related materials on opposite sides of a ferromagnetic quantum critical point. The Stoner factor of Ni is virtually the same in both compounds and…
Itinerant Ferromagnetism and Quantum Criticality in ScIn
A. Aguayo, D. J. Singh
The electronic structure and magnetic properties of hexagonal ScIn are calculated within density functional theory. We find that the Fermi energy lies in a region of flat Sc $d…