378 citations · 428 across the 3 of their papers we have counts for
3 papers
cond-mat.mtrl-sci2008★ 23 cited
Theoretical investigation of hydrogen storage in metal-intercalated graphitic materials
Manuel Cobian, Jorge Iniguez
We have used first-principles methods to investigate how metal atoms dispersed in the interlayer space of graphitic materials affect their hydrogen-binding properties. We have cons…
cond-mat.mtrl-sci2008★ 378 cited
Hybrid exchange-correlation functional for accurate prediction of the electronic and structural properties of ferroelectric oxides
D. I. Bilc, R. Orlando, R. Shaltaf +3
Using a linear combination of atomic orbitals approach, we report a systematic comparison of various Density Functional Theory (DFT) and hybrid exchange-correlation functionals for…
cond-mat.mtrl-sci2003★ 27 cited
Effects of atomic short-range order on the properties of perovskite alloys in their morphotropic phase boundary
A. M. George, Jorge Iniguez, L. Bellaiche
The effects of atomic short-range order on the properties of Pb(Zr_{1-x}Ti_x)O_3 alloy in its morphotropic phase boundary (MPB) are predicted by combining first-principles-based me…