ELIE ALBERT MOUJAESS
@unir.br
Physics
Federal university of Rondonia
During my doctoral studies, I analyzed the cooperative Jahn-Teller effect (CJT) arising from coupling between different JT centers. My doctoral thesis was entitled "Intermolecular Vibronic Interactions in Fullerene Anions". I continued working on the CJT effect (as a postdoctoral fellow in Nottingham from 2007 to 2009), during which I showed that the CJT between two JT centers could be modeled as a tension (tension) acting on only one JT center.
I moved to Brazil in 2009. At this point, my research interests shifted to electronic structure theory (DFT), phonon calculations and stability, electron-phonon coupling, magnetism, and superconductivity. I am a professor (Adjunct IV level) at the Department of Physics at the Federal University of Rondônia in Porto Velho. I'm a member of the Brazilian Society of Physics and the INCT nanocarbono:
EDUCATION
1- Bachelor's degree in Physics from the Lebanese University (LU) in 1999.
2- Master's degree in Theoretical Physics from the American University of Beirut (AUB) in 2003.
3- Ph.D. in Theoretical Condensed Matter Physics from the University of Nottingham, England (2007).
RESEARCH, TEACHING, or OTHER INTERESTS
Condensed Matter Physics
Scopus Publications
Scholar Citations
Scholar h-index
Scholar i10-index
Scopus Publications
Anuradha Sharma, Naveen Kumar, W.A. Diery, Elie A. Moujaes, Anuj Mittal, Pardeep Singh, and Shankar Sharma
Elsevier BV
Elie A. Moujaes and Alexandre C. Dias
Elsevier BV
Anuradha Sharma, Shankar Sharma, Naveen Kumar, W.A. Diery, Elie A. Moujaes, Muhammad Tahir, and Pardeep Singh
Elsevier BV
Elie A. Moujaes, W.A. Diery, and Arwa Albar
Elsevier BV
Elie A. Moujaes, W.A. Diery, and Arwa Albar
Elsevier BV
Dhara Raval, Elie A. Moujaes, Sanjeev K. Gupta, and P.N. Gajjar
Elsevier BV
Elie A. Moujaes and W. A. Diery
Springer Science and Business Media LLC
Elie A. Moujaes and W.A. Diery
Elsevier BV
W.A. Diery and Elie.A. Moujaes
Elsevier BV
Elie A. Moujaes and W.A. Diery
Elsevier BV
Lamia Saim, Elie A. Moujaes, Antoine Khater, and Rachid Tigrine
Elsevier BV
Elie A Moujaes and W A Diery
IOP Publishing
In this paper, we investigate the stability and thermoelectric properties of 1 T PdSSe, PdSTe and PdSeTe Janus structures using density functional theory (DFT). All three systems are narrow gap semiconductors with indirect bandgaps of 0.94 eV, 0.33 eV and 0.34 eV respectively. Compared to transition metal dichalcogenide (TMD) monolayers, PdS2 and PdSe2 are semiconductors with wider indirect bandgaps of 1.29 eV and 0.69 eV respectively. Phonon dispersion calculations demonstrate that all pristine and Janus structures are mechanically stable despite the presence of negligible negative frequencies around the point in PdSTe and PdSeTe. Inspection of the lattice thermal conductivity () shows that these structures are slightly anisotropic in the x and y directions except for PdSe2 which shows a higher degree of anisotropy. Influenced by the values of , the thermal electronic conductivity (), the electronic conductivity () and the Seebeck effect (S), the figure of merit along the x (ZTxx)and y (ZTyy) directions register the largest values in the case of electron doping for the PdSe2 and PdSeTe 2D crystals. Interestingly, the figures of merit of the Janus structures are larger than their corresponding pristine PdX2 (X = S, Se) structures. Once synthesized, such information is crucial for the implementation of the PdXY (Y = Se, Te) structures in industrial applications.
Elie A. Moujaes, A. Khater, M. Abou Ghantous, and V. Ashokan
Elsevier BV
W.A. Diery, Elie A. Moujaes, and R.W. Nunes
Elsevier BV
Elie A. Moujaes, L.V. Aguiar, and M. Abou Ghantous
Elsevier BV
S.L. Nogueira, S.K. Sahoo, T. Jarrosson, F. Serein-Spirau, J.-P. Lère-Porte, E.A. Moujaes, A. Marletta, A.P. Santos, C. Fantini, C.A. Furtado,et al.
Elsevier BV
Elie A. Moujaes, A. Khater, and M. Abou Ghantous
Elsevier BV
Raphael Longuinhos, Elie Albert Moujaes, Simone Silva Alexandre, and R. W. Nunes
American Chemical Society (ACS)
We investigate the electronic structure and lattice stability of pristine and functionalized (with either hydrogen or oxygen) $\\alpha$-graphyne systems. We identify lattice instabilities due to soft-phonon modes, and describe two mechanisms leading to gap opening in the Dirac-fermion electronic spectrum of these systems: symmetry breaking, connected with the lattice instabilities, and partial incorporation of an $sp^3$-hybrid character in the covalent-bonding network of a buckled hydrogenated $\\alpha$-graphyne lattice that retains the symmetries of the parent pristine $\\alpha$-graphyne. In the case of an oxygen-functionalized $\\alpha$-graphyne structure, each O atom binds asymmetrically to two twofold-coordinated C atoms, breaking inversion and mirror symmetries, and leading to the opening of a sizeable gap of 0.22 eV at the Dirac point. Generally, mirror symmetries are found to suffice for the occurrence of gapless Dirac cones in these $\\alpha$-graphyne systems, even in the absence of inversion symmetry centers. Moreover, we analyze the gapless and gapped Dirac cones of pristine and functionalized $\\alpha$-graphynes from the perspective of the dispersion relations for massless and massive free Dirac fermions. We find that mirror-symmetry breaking mimics a Dirac-fermion mass-generation mechanism in the oxygen-functionalized $\\alpha$-graphyne, leading to gap opening and to isotropic electronic dispersions with a rather small electron-hole asymmetry. In the hydrogen-functionalized case, we find that carriers show a remarkable anisotropy, behaving as massless fermions along the M-K line in the Brillouin zone and as massive fermions along the $\\Gamma$-K line.
Elie A. Moujaes and Michel Abou Ghantous
Springer Science and Business Media LLC
M. Abou Ghantous, E. A. Moujaes, J. L. Dunn, and A. Khater
Springer Science and Business Media LLC
D.L. Mafra, E.A. Moujaes, S.K. Doorn, H. Htoon, R.W. Nunes, and M.A. Pimenta
Elsevier BV
Elie A. Moujaes, Janette L. Dunn, and Colin A. Bates
American Physical Society (APS)
Elie A. Moujaes, Janette L. Dunn, and Colin A. Bates
Elsevier BV
Faten E Al-Hazmi, Elie A Moujaes, Michel Abou-Ghantous, Colin A Bates, and Janette L Dunn
IOP Publishing
An effective Hamiltonian containing Jahn–Teller (JT) first- and second-order vibronic reduction factors (RFs) is a convenient way of modelling the spectroscopic properties of solids and molecules in which vibronic interactions are important. It can act as a bridge between experimental data and basic theory. In particular, second-order RFs can give valuable information on many of the fundamental properties of strongly coupled systems. As interest in the icosahedral fullerene molecules and ions has grown over the last few years, it has become necessary to be able to calculate values for second-order RFs in icosahedral symmetry in terms of more fundamental vibronic coupling parameters. Following on from earlier work on the icosahedral JT system, we present here results of such calculations of the second-order vibronic RFs for the icosahedral , , and JT systems. These systems are relevant for the ground and excited states of C60 anions and cations. The calculations are based on the Franck–Condon approximation followed by additional non-Condon corrections. Previous work has demonstrated that such an approach can give values for the RFs close to those deduced from experiments.
Colin A Bates, Michel Abou-Ghantous, Janette L Dunn, Faten Al-Hazmi, Victor Z Polinger, and Elie A Moujaes
IOP Publishing
It is well-known that vibronic interactions can be modelled in terms of an effective Hamiltonian incorporating first and second-order reduction factors (RFs), particularly when analysing the spectroscopic properties. Measurements and calculations of the RFs as a function of the strength of vibronic coupling are therefore of much interest. In this paper, we develop a new general method for determining second-order RFs (soRFs) from the strength of the Jahn–Teller (JT) coupling for systems in which electron orbital degeneracy or pseudo-degeneracy exists. These include in particular the fullerene molecule C60, pseudo-Jahn–Teller molecules and impurity centres in crystals. In order to calculate the important soRFs for intermediate to strong coupling, it is necessary to determine non-Condon corrections to the strong coupling values obtained using the Franck–Condon (FC) approximation. This gives an additional contribution to the nuclear polarizability of the system, thus enabling the electrons to follow the nuclear vibrations. These non-Condon corrections are derived using perturbation theory and are found to be inversely proportional to the square of the JT energy. The validity of the approximation is first tested in the cubic JT system due to its relative simplicity. It is found that the results are closer to those obtained earlier by numerical methods than the analytical FC values alone. Results are then presented that are applicable to C60− anions.