People | Locations | Statistics |
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Naji, M. |
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Motta, Antonella |
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Aletan, Dirar |
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Mohamed, Tarek |
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Ertürk, Emre |
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Taccardi, Nicola |
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Kononenko, Denys |
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Petrov, R. H. | Madrid |
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Alshaaer, Mazen | Brussels |
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Bih, L. |
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Casati, R. |
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Muller, Hermance |
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Kočí, Jan | Prague |
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Šuljagić, Marija |
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Kalteremidou, Kalliopi-Artemi | Brussels |
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Azam, Siraj |
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Ospanova, Alyiya |
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Blanpain, Bart |
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Ali, M. A. |
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Popa, V. |
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Rančić, M. |
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Ollier, Nadège |
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Azevedo, Nuno Monteiro |
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Landes, Michael |
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Rignanese, Gian-Marco |
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Lambert, Colin John
Lancaster University
in Cooperation with on an Cooperation-Score of 37%
Topics
Publications (31/31 displayed)
- 2023Determination of electric and thermoelectric properties of molecular junctions by AFM in peak force tapping modecitations
- 2023High Seebeck coefficient from isolated oligo-phenyl arrays on single layered graphene <i>via</i> stepwise assemblycitations
- 2022Thermoelectric properties of organic thin films enhanced by π-π stackingcitations
- 2021Optimised power harvesting by controlling the pressure applied to molecular junctionscitations
- 20212D bio-based nanomaterial as a green route to amplify the formation of hydrate phases of cement composites
- 2020Scale-Up of Room-Temperature Constructive Quantum Interference from Single Molecules to Self-Assembled Molecular-Electronic Filmscitations
- 2020Tuning the thermoelectrical properties of anthracene-based self-assembled monolayerscitations
- 2020Molecular-scale thermoelectricity: As simple as 'ABC'citations
- 2019Charge transfer complexation boosts molecular conductance through Fermi level pinningcitations
- 2019Unusual length dependence of the conductance in cumulene molecular wirescitations
- 2019Magic Number Theory of Superconducting Proximity Effects and Wigner Delay Times in Graphene-Like Moleculescitations
- 2018Stable-radicals increase the conductance and Seebeck coefficient of graphene nanoconstrictionscitations
- 2018Toward High Thermoelectric Performance of Thiophene and Ethylenedioxythiophene (EDOT) Molecular Wirescitations
- 2018Connectivity-driven bi-thermoelectricity in heteroatom-substituted molecular junctionscitations
- 2018Strain-induced bi-thermoelectricity in tapered carbon nanotubescitations
- 2018Thermoelectric Properties of 2,7-Dipyridylfluorene Derivatives in Single-Molecule Junctionscitations
- 2017Tuning the Seebeck coefficient of naphthalenediimide by electrochemical gating and dopingcitations
- 2017High-performance thermoelectricity in edge-over-edge zinc-porphyrin molecular wirescitations
- 2017Thermoelectricity in vertical graphene-C60-graphene architecturescitations
- 2016Identification of a positive-Seebeck-coefficient exohedral fullerenecitations
- 2016Quasiparticle and excitonic gaps of one-dimensional carbon chainscitations
- 2016Cross-plane enhanced thermoelectricity and phonon suppression in graphene/MoS2 van der Waals heterostructurescitations
- 2009Anisotropic magnetoresistance in atomic chains of iridium and platinum from first principlescitations
- 2007Electronic properties of alkali- and alkaline-earth-intercalated silicon nanowires.citations
- 2006Tuning the electrical conductivity of nanotube-encapsulated metallocene wires.citations
- 2006Strongly correlated electron physics in nanotube-encapsulated metallocene chains.citations
- 2006Electronic properties of metallocene wirescitations
- 2006Spin and molecular electronics in atomically-generated orbital landscapes.citations
- 2005Point-contact Andreev reflection in ferromagnet/superconductor ballistic nanojunctionscitations
- 2004First principles simulation of the magnetic and structural properties of iron.citations
- 2000Thermopower in mesoscopic normal-superconducting structures.citations
Places of action
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article
First principles simulation of the magnetic and structural properties of iron.
Abstract
We have implemented non-collinear GGA and a generalized Blochs theorem to simulate unconmensurate spiral arrangements of spins in a Density Functional Theory code based on localized wave functions. We have subsequently performed a thorough study of the different states of bulk Iron. We determine the minimal basis set required to obtain reliable orderings of ground and excited states. We find that the most stable fcc phase is a spiral with an equilibrium lattice constant 3.56 Å.