137 citations · 382 across the 8 of their papers we have counts for
8 papers
Mapping the influence of symmetry breaking in structure-property relationships of ABO perovskites
Panupol Untarabut, Sylvian Cadars, Fabien Pascale +5
Perovskite oxides have emerged as an important class of material with promising energy applications owing to their compositional and structural flexibility, which enables stabiliza…
Synergistic Effects of Phosphorus Doping and Oxygen Vacancies on Formaldehyde Oxidation over CeO(111): A First Principles Investigation
Tarek Ayadi, Mourad Debbichi, Michael Badawi +3
Using a combination of static and dynamic density functional theory simulations, we systematically investigated how phosphorus doping and oxygen vacancies on the CeO(111) surfa…
Structural, elastic, optical properties and quasiparticle band structure of solid cyanuric triazide
S. Appalakondaiah, G. Vaitheeswaran, S. Lebègue
In this letter, we report the structural, elastic, and quasiparticle band structure of cynauric triazide. The structural properties using a dispersion corrected method to treat van…
Structural, vibrational, and quasiparticle band structure of 1, 1 - diamino-2, 2 - dinitroethelene from ab-initio calculations
S. Appalakondaiah, G. Vaitheeswaran, S. Lebègue
The effect of pressure on the structural and vibrational properties of the layered molecular crystal 1,1-diamino-2,2-dinitroethelene (FOX-7) are explored by first principles calcul…
Binding and interlayer force in the near-contact region of two graphite slabs: experiment and theory
Tim Gould, Ze Liu, Jefferson Zhe Liu +3
Via a novel experiment, Liu \emph{et al.} [Phys. Rev. B, {\bf 85}, 205418 (2012)] estimated the graphite binding energy, specifically the cleavage energy, an important physical pro…
Electron correlations in MnGaAs as seen by resonant electron spectroscopy and dynamical mean field theory
I. Di Marco, P. Thunström, M. I. Katsnelson +5
After two decades from the discovery of ferromagnetism in Mn-doped GaAs, its origin is still debated, and many doubts are related to the electronic structure. Here we report an exp…
A theoretical analysis of the chemical bonding and electronic structure of graphene interacting with Group IA and Group VIIA elements
M. Klintenberg, S. Lebegue, M. I. Katsnelson +1
We propose a new class of materials, which can be viewed as graphene derivatives involving Group IA or Group VIIA elements, forming what we refer to as graphXene. We show that in s…
Evolving properties of two dimensional materials, from graphene to graphite
Mattias Klintenberg, Sébastien Lebègue, Carlos Ortiz +2
We have studied theoretically, using density functional theory, several materials properties when going from one C layer in graphene to two and three g raphene layers and on to gra…