27 citations
Counting papers with at most 25 authors, so collaboration author lists do not stand in for the people here.
- Centre National de la Recherche ScientifiqueFR9 papers
- Laboratoire des Sciences des Procédés et des MatériauxFR6 papers
- Institut de Chimie de la Matière Condensée de BordeauxFR4 papers
- Université de BordeauxFR4 papers
- Université Sorbonne Paris NordFR4 papers
- Adam Mickiewicz University in PoznańPL1 paper
- Institut de Physique de RennesFR1 paper
- Kyoto UniversityJP1 paper
- Materials Design (France)FR1 paper
- Université de RennesFR1 paper
- University of BéjaïaDZ1 paper
13 papers
Original mechanism of transformation from soft metallic (sp2/sp3) C12 to ultra-dense and ultra-hard (sp3) semi-conducting C12: Crystal chemistry and DFT characterizations
Samir F Matar
An original mechanism is proposed for a pressure-induced transformation of orthorhombic C12 from ground state normal pressure (NP) sp2/sp3 allotrope to ultra-dense and ultra-hard H…
Tricarbon: two novel ultra-hard metallic carbon allotropes from first-principle calculations
Samir F. Matar, Jean Etourneau, Vladimir L. Solozhenko
Based on crystal chemistry considerations and quantum density functional theory ground state calculations, rhombohedral rh-C3 and hexagonal h-C6 carbon allotropes are proposed and…
Crystal chemistry and ab initio investigations of ultra-hard dense rhombohedral carbon and boron nitride
Samir F. Matar, Vladimir L. Solozhenko
Rhombohedral dense forms of carbon, rh-C2 (or hexagonal h-C6), and boron nitride, rh-BN (or hexagonal h-B3N3), are derived from rhombohedral 3R graphite based on original crystal c…
Ultra-hard rhombohedral carbon from crystal chemistry rationale and first principles
Samir F. Matar, Vladimir L. Solozhenko
A new ultra-hard rhombohedral carbon rh-C4 (or hexagonal h-C12) is reported as derived from 3R graphite through crystal chemistry construction and ground state energy within the de…
Crystal chemistry and ab initio prediction of ultra-hard rhombohedral B2N2 and BC2N
Samir F. Matar, Vladimir L. Solozhenko
New ultra-hard rhombohedral B2N2 and BC2N - or hexagonal B6N6 and B3C6N3 - are derived from 3R graphite based on crystal chemistry rationale schematizing a mechanism for 2D => 3D t…
First principles investigations of electronic and magnetic properties of new rh.-B12N3
Samir F. Matar
Considering rhombohedral alpha-boron, rh-B12 as a matrix hosting interstitials particularly triatomic linear ones as in B12C3 better known as B4C, the subnitride B12N3 is proposed…
First-principles studies of the electronic and magnetic structures and bonding properties of boron subnitride BN
Samir F. Matar, Vladimir L. Solozhenko
Rhombohedral B unit is viewed as a host matrix embedding linear tri-atomic arrangements of elements (E) resulting in a relatively large family of boron-rich compounds with B…
Electronic and magnetic properties of diiron in extended carbon networks Fe2C6 and Fe2C12 from first principles
Samir F. Matar
From density functional DFT investigations helped with crystal chemistry rationale, diiron (pairs of Fe), mostly known in molecular diiron nona-carbonyl Fe2(CO)9 and diiron-mono-ca…
C-2p spin-polarizations along with two mechanisms in extended carbon multilayers: Insight from first principles
Samir F Matar
From density functional theory investigations helped with crystal chemistry rationale, single-atom C, embedded in layered hexagonal CCn with n = 6, 12, 18 networks, is stable in a…
Electronic and magnetic properties of new binary uranium-boron compounds with 2D and 3D boron networks: A revisit of the U:B system
Samir F. Matar
Based on crystal chemistry rationale and calculations within the density functional theory DFT, the U:B system is complemented with additional binary compounds UB3, U2B6, and UB6 p…
Electronic structure and magnetic ordering of NiN and NiN from first principles
Abdesalem Houari, Samir F. Matar, Volker Eyert
The results of first-principles electronic structure calculations for the nitrogen-rich nickel nitrides and are presented. The calculations are based…
Lattice phonon modes of the spin crossover crystal [Fe(phen)2(NCS)2] studied by THz, IR, Raman spectroscopies and DFT calculations
Eric Collet, Giovanni Azzolina, Tomoaki Ichii +9
[Fe(phen)2(NCS)2] is a prototype transition metal complex material, which undergoes a phase transition between low-spin (LS) and high-spin (HS) phases, induced by temperature, pres…
First principles investigations of electronic, magnetic and bonding peculiarities of uranium nitride-fluoride UNF
Samir F Matar
Based on geometry optimization and magnetic structure investigations within density functional theory, unique uranium nitride fluoride UNF, isoelectronic with UO2, is shown to pres…