159 citations · 430 across the 6 of their papers we have counts for
4 papers
Extension of Second-Principles Density Functional Theory into the time domain
Toraya Fernández-Ruiz, Jorge Íñiguez, Javier Junquera +1
We present an extension of the second-principles density functional theory (SPDFT) method to perform time-dependent simulations. Our approach, which calculates the evolution of the…
Multiple strain-induced phase transitions in LaNiO3 thin films
M. C. Weber, M. Guennou, N. Dix +9
Strain effects on epitaxial thin films of LaNiO3 grown on different single crystalline substrates are studied by Raman scattering and first-principles simulation. New Raman modes,…
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…
Orbital and spin chains in ZnV2O4
S. -H. Lee, D. Louca, H. Ueda +8
Our powder inelastic neutron scattering data indicate that \zvo is a system of spin chains that are three dimensionally tangled in the cubic phase above 50 K due to randomly occupi…