186 citations · 431 across the 5 of their papers we have counts for
5 papers
Metalloboranes from first-principles calculations: A candidate for high-density hydrogen storage
A. R. Akbarzadeh, D. Vrinceanu, C. J. Tymczak
Using first principles calculations, we show the high hydrogen storage capacity of a new class of compounds, metalloboranes. Metalloboranes are transition metal (TM) and borane com…
Finite-Temperature Properties of Ba(Zr,Ti)O Relaxors From First Principles
A. R. Akbarzadeh, S. Prosandeev, Eric J. Walter +2
A first-principles-based technique is developed to investigate properties of Ba(Zr,Ti)O relaxor ferroelectrics as a function of temperature. The use of this scheme provides ans…
Theoretical phase diagram of ultrathin films of incipient ferroelectrics
A. R. Akbarzadeh, L. Bellaiche, Jorge Íñiguez +1
We have used a first-principles-based scheme to compute the temperature-versus-misfit strain ``Pertsev'' phase diagram of ultrathin films of {\sl incipient} ferroelectric KTaO.…
A combined theoretical and experimental study of the low temperature properties of BaZrO3
A. R. Akbarzadeh, I. Kornev, C. Malibert +2
Low temperature properties of BaZrO3 are revealed by combining experimental techniques (X-ray diffraction, neutron scattering and dielectric measurements) with theoretical first-pr…
Atomistic simulations of the incipient ferroelectric KTaO
A. R. Akbarzadeh, L. Bellaiche, Kevin Leung +2
A parameterized effective Hamiltonian approach is used to investigate KTaO. We find that the experimentally observed anomalous dielectric response of this incipient ferroelectr…