Quantum Theory of Materials Group

Research

The objective of the Quantum Theory of Materials group is the atomic-scale understanding of physical and chemical properties of amorphous, nanostructured and low-dimensional materials, as well as their role and performance in optoelectronics, catalysis, energy applications, and other cutting-edge technologies. To this end, the group develops and uses several theoretical and computational techniques. First-principles electronic structure calculations and atomistic simulations are the main tools for the study of structural, vibrational, mechanical, electronic, and optical properties of these materials. Simple models provide physical insight into complex materials, processes, and nonlinear phenomena. Recent research activities focus on two-dimensional and quasi-one-dimensional nanostructures of graphene and transition metal dichalcogenides, carbon-based and metallic nanoparticles.

Publications

Unfolding the band structure of van der Waals heterostructures
G. Vailakis, G. Kopidakis
Phys. Rev. Materials 7, 024004 (2023)

Tuning the workfunction of ZnO through surface doping with Mn from first-principles simulations
A. Douloumis, N. R. E. Vrithias, N. Katsarakis, I. N. Remediakis, G. Kopidakis
Surf. Sci. 726, 122175 (2022)

Li_x(C₅H₅N)_yFe_2-zSe₂: A Defect-Resilient Expanded-Lattice High-Temperature Superconductor
A. Deltsidis, L. Simonelli, G. Vailakis, I. C. Berdiell, G. Kopidakis, A. Krztoń-Maziopa, E. S. Bozin, A. Lappas
Inorg. Chem. 61, 12797 (2022)

Adsorption on Metallic Edges of Transition Metal Dichalcogenides
D. Davelou, C. Mathioudakis, I. N. Remediakis, G. Kopidakis
Phys. Status Solidi RRL, 16, 2100588 (2022)

Ni-doped MoS₂ modified graphitic carbon nitride layered hetero-nanostructures as highly efficient photocatalysts for environmental remediation
E. D. Koutsouroubi, I. Vamvasakis, M. G. Minotaki, I. T. Papadas, C. Drivas, S. A. Choulis, G. Kopidakis, S. Kennou, G. S. Armatas
Appl. Catal. 297, 120419 (2021)

Interface and Interphase in Polymer Nanocomposites with Bare and Core-Shell Gold Nanoparticles
A. J. Power, I. Ν. Remediakis, V. Harmandaris
Polymers 13, 541 (2021)

From Order to Disorder of Alkanethiol Self-Assembled Monolayers on Complex Au (211), (221), and (311) Surfaces: Impact of the Substrate
D. Stefanakis, V. Harmandaris, G. Kopidakis, I. Remediakis
J. Phys. Chem. C 125, 3495 (2021)

Boosting photochemical activity by Ni doping of mesoporous CoO nanoparticle assemblies
G. Velegraki, I. Vamvasakis, I.T. Papadas, S. Tsatsos, A. Pournara, M.J. Manos, S.A. Choulis, S. Kennou, G. Kopidakis and G.S. Armatas
Inorg. Chem. Front. 6, 765 (2019)

Shape Control in Gold Nanoparticles by N-Containing Ligands: Insights from Density Functional Theory and Wulff Constructions
M. Domingo, M. Shahrokhi, I.N. Remediakis, N. Lopez
Top. Catal. 61, 412 (2018)

Nanoribbon Edges of transition-metal dichalcogenides: Stability and electronic properties
D. Davelou, G. Kopidakis, E. Kaxiras, and I.N. Remediakis
Phys. Rev. B 96, 165436 (2017)

Shape control in concave metal nanoparticles by etching
Q. Li, M. Rellan-Pineiro, N. Almora-Barrios, M. Garcia-Rates, I.N. Remediakis, N. Lopez
Nanoscale 9, 13089 (2017)

Hydrogen on hybrid MoS₂/graphene nanostructures
A.E. Maniadaki and G. Kopidakis
Phys. Status Solidi Rapid Res. Lett. 10, 453 (2016)

Shape-Dependent Single-Electron Levels for Au Nanoparticles
G.D. Barmparis, G. Kopidakis, and I.N. Remediakis
Materials 9, 301 (2016)

Strain engineering of electronic properties of transition metal dichalcogenide monolayers
A.E. Maniadaki, G. Kopidakis, and I.N. Remediakis
Solid State Commun. 227, 33 (2016)

Nanoparticle shapes by using Wulff constructions and first-principles calculations
G.D. Barmparis, Z. Lodziana, N. Lopez and I.N. Remediakis
Beilstein J. Nanotechn. 6, 361 (2015)

MoS₂ nanostructures: Semiconductors with metallic edges
D. Davelou, G. Kopidakis, G. Kioseoglou, and I.N. Remediakis
Solid State Commun. 192, 42 (2014)

Expanding and Reducing Complexity in Materials Science Models with Relevance in Catalysis and Energy
K. Honkala, Z. Łodziana, I.N. Remediakis and N. Lopez
Top. Catal. 57, 14 (2014)

Silver Nanoparticles for Olefin Production: New Insights into the Mechanistic Description of Propyne Hydrogenation
G. Vilé, D. Baudouin, I.N. Remediakis, C. Copéret, N. López, J. Pérez-Ramirez
Chem. Cat. Chem. 5, 3750 (2013)

Thiolate adsorption on Au(hkl) and equilibrium shape of large thiolate-covered gold nanoparticles
G.D. Barmparis, K. Honkala and I.N. Remediakis
J. Chem. Phys. 138, 064702 (2013)

Structure and mechanical properties of ultra-nanocrystalline diamond and nanocrystalline Cu from atomistic simulations
N.V. Galanis, I.N. Remediakis, and G. Kopidakis
Mech. Mater. 67, 79 (2013)

Dependence on CO adsorption of the shapes of multifaceted gold nanoparticles: A density functional theory
G.D. Barmparis and I.N. Remediakis
Phys. Rev. B, 86, 085457 (2012)

Ordering Mechanisms in Epitaxial SiGe Nanoislands
G. Vantarakis, I.N. Remediakis, and P.C. Kelires
Phys. Rev. Lett., 108, 176102 (2012)

All-Optical Header Processing in a 42.6 Gb/s Optoelectronic Firewall
R.P. Webb, J.M. Dailey, R.J. Manning, G.D. Maxwell, A.J. Poustie, S. Lardenois, R. Harmon, J. Harrison, G. Kopidakis, E. Athanasopoulos, A. Krithinakis, F. Doukhan, M. Omar, D. Vaillant, F. Di Nallo, M. Koyabe, and C. Di Cairano-Gilfedder
IEEE J. Sel. Top. Quantum 18, 757 (2012)

Carbon-based nanostructured composite films: Elastic, mechanical and optoelectronic properties derived from computer simulations
M. Fyta, C. Mathioudakis, I.N. Remediakis and P.C. Kelires
Surf. Coat. Tech. 206, 696 (2011)

KAM tori in 1D random discrete nonlinear Schrödinger model?
M. Johansson, G. Kopidakis and S. Aubry
EPL 91, 50001 (2010)

Mechanical response of nanocrystalline Cu from atomistic simulations
N.V. Galanis, I.N. Remediakis, and G. Kopidakis
Phys. Status Solidi C 7, 1372 (2010)

Interfacial disorder and optoelectronic properties of diamond nanocrystals
G. Vantarakis, C. Mathioudakis, G. Kopidakis, C.Z. Wang, K.M. Ho, and P.C. Kelires
Phys. Rev. B 80, 045307 (2009)

Transmission thresholds in time-periodically driven nonlinear disordered systems
M. Johansson, G. Kopidakis, S. Lepri and S. Aubry
EPL 86, 1009 (2009)

Reverse Hall–Petch Effect in Ultra Nanocrystalline Diamond
I.N. Remediakis. G. Kopidakis and P.C. Kelires
IUTAM Symposium on Modelling Nanomaterials and Nanosystems 13, 171 (2009)

WISDOM: Security-Aware Fibres
E. Athanasopoulos, A. Krithinakis, G. Kopidakis, G. Maxwell, A. Poustie, B. Manning, R. Webb, M. Koyabe and C. Di Cairano-Gilfedder
Proceedings of the Second European Workshop on System Security 22 (2009)

Ammonia synthesis and decomposition on a Ru-based catalyst modeled by first-principles
A. Hellman, K. Honkala, I.N. Remediakis, Á. Logadóttir, A. Carlsson, S. Dahl, C.H. Christensen, J.K. Nørskov
Surf. Sci. 603, 1731 (2009)

Softening of ultra-nanocrystalline diamond at low grain sizes
I.N. Remediakis, G. Kopidakis and P.C. Kelires
Acta Mater. 56, 5340 (2008)

Absence of Wave Packet Diffusion in Disordered Nonlinear Systems
G. Kopidakis, S. Komineas, S. Flach, and S. Aubry
Phys. Rev. Lett. 100, 084103 (2008)

Structure sensitivity of the methanation reaction: H₂-induced CO dissociation on nickel surfaces
M.P. Andersson, F. Abild-Pedersen, I.N. Remediakis, T. Bligaard, G. Jones, J. Engbæk, O. Lytken, S. Horch, J.H. Nielsen, J.Sehested, J.R. Rostrup-Nielsen, J.K. Nørskov, I. Chorkendorff
J. Catal. 255, 6 (2008)

Atomic and electronic structure of crystalline–amorphous carbon interfaces
G. Kopidakis, I.N. Remediakis, M.G. Fyta and P.C. Kelires
Diam. Relat. Mater. 16, 1875 (2007)

Structure, elastic properties and strength of amorphous and nanocomposite carbon
I.N. Remediakis, M.G. Fyta, C. Mathioudakis, G. Kopidakis and P. C. Kelires
Diam. Relat. Mater. 16, 1835 (2007)

Disorder and optical properties of amorphous carbon
C. Mathioudakis, G. Kopidakis, P. Patsalas and P.C. Kelires
Diam. Relat. Mater. 16, 1788 (2007)

Probing the Structure and Energetics of Dislocation Cores in SiGe Alloys through Monte Carlo Simulations
I.N. Remediakis, D.E. Jesson, and P.C. Kelires
Phys. Rev. Lett. 97, 255502 (2006)

Shape and faceting of Si nanocrystals embedded in a−SiO₂: A Monte Carlo study
G. Hadjisavvas, I.N. Remediakis, and P.C. Kelires
Phys. Rev. B 74, 165419 (2006)

Insights into the Fracture Mechanisms and Strength of Amorphous and Nanocomposite Carbon
M.G. Fyta, I.N. Remediakis, P.C. Kelires, and D.A. Papaconstantopoulos
Phys. Rev. Lett. 96, 185503 (2006)

Insights into ammonia synthesis from first-principles
A. Hellman, K. Honkala, I.N. Remediakis, Á. Logadóttir, A. Carlsson, S. Dahl, C.H. Christensen, J.K. Nørskov
Surf. Sci. 600, 4264 (2006)

Energy dissipation threshold and self-induced transparency in systems with discrete breathers
P. Maniadis, G. Kopidakis and S. Aubry
Physica D 216, 121 (2006)

A Nonadiabatic Theory for Ultrafast Catalytic Electron Transfer: A Model for the Photosynthetic Reaction Center
S. Aubry and G. Kopidakis
J. Biol. Phys. 31, 375 (2005)

Structure, stability, and stress properties of amorphous and nanostructured carbon films
M.G. Fyta, C. Mathioudakis, G. Kopidakis and P.C. Kelires
Thin Solid Films 482, 56 (2005)

Electronic and optical properties of a-C from tight-binding molecular dynamics simulations
C. Mathioudakis, G. Kopidakis, P.C. Kelires, P. Patsalas, M. Gioti and S. Logothetidis
Thin Solid Films 482, 151 (2005)

CO oxidation on gold nanoparticles: Theoretical studies
I.N. Remediakis, N. Lopez, J.K. Nørskov
Appl. Catal. A: General 291, 13 (2005)

CO Oxidation on Rutile‐Supported Au Nanoparticles
I.N. Remediakis, N. Lopez, J.K. Nørskov
Angew. Chem. Int. Ed. 44, 1824 (2005)

Ammonia Synthesis from First-Principles Calculations
K. Honkala, A. Hellman, I.N. Remediakis, A. Logadottir, A. Carlsson, S. Dahl, C.H. Christensen and J.K. Nørskov
Science 307, 555 (2005)

Physical trends in amorphous carbon: A tight-binding molecular-dynamics study
C. Mathioudakis, G. Kopidakis, P.C. Kelires, C.Z. Wang, and K.M. Ho
Phys. Rev. B 70, 125202 (2004)

Classical and quantum targeted energy transfer between nonlinear oscillators
P. Maniadis, G. Kopidakis and S. Aubry
Physica D 188, 153 (2004)

Sintering of nickel steam-reforming catalysts: effects of temperature and steam and hydrogen pressures
J. Sehested, J.A.P. Gelten, I.N. Remediakis, H. Bengaard, J.K. Nørskov
J. Catal. 223, 432 (2004)

Modeling of the carbon-rich c(4 × 4) reconstruction on Si(1 0 0)
I.N. Remediakis, C. Guedj, P.C. Kelires, D. Grützmacher and E. Kaxiras
Surf. Sci. 554, 90 (2004)

DFT Study of Formaldehyde and Methanol Synthesis from CO and H₂ on Ni(111)
I.N. Remediakis, F. Abild-Pedersen and J.K. Nørskov
J. Phys. Chem. B 108, 14535 (2004)

Energetics and stability of nanostructured amorphous carbon
M.G. Fyta, I.N. Remediakis, and P.C. Kelires
Phys. Rev. B 67, 035423 (2003)

Dinitrosyl formation as an intermediate stage of the reduction of NO in the presence of MoO₃
I.N. Remediakis and E. Kaxiras
J. Chem. Phys. 118 6046 (2003)

A Nonlinear Dynamical Model for Ultrafast Catalytic Transfer of Electrons at Zero Temperature
S. Aubry and G. Kopidakis
Int. J. Mod. Phys. B 17, 3908 (2003)

Standing wave instabilities, breather formation and thermalization in Hamiltonian anharmonic lattices
M. Johansson, A.M. Morgante, S. Aubry, and G. Kopidakis
Eur. Phys. J. B. 29, 279 (2002)

Breather–phonon resonances in finite-size lattices:'phantom breathers'?
A.M. Morgante, M. Johansson, S. Aubry, and G. Kopidakis
J. Phys. A: Math. Gen. 35, 4999 (2002)

Standing wave instabilities in a chain of nonlinear coupled oscillators
A.M. Morgante, M. Johansson, G. Kopidakis and S. Aubry
Physica D 162, 53 (2002)

Thermodynamics of C Incorporation on Si(100) from ab initio Calculations
I.N. Remediakis, E. Kaxiras and P.C. Kelires
Phys. Rev. Lett. 86, 4556 (2001)

Targeted Energy Transfer through Discrete Breathers in Nonlinear Systems
G. Kopidakis, S. Aubry and G.P. Tsironis
Phys. Rev. Lett. 87, 165501 (2001)

Structural models of amorphous silicon surfaces
G. Hadjisavvas, G. Kopidakis, and P.C. Kelires
Phys. Rev. B 64, 125413 (2001)

Variational proof for hard Discrete breathers in some classes of Hamiltonian dynamical systems
S. Aubry, G. Kopidakis, and V. Kadelburg
Discrete and Continuous Dynamical Systems - Series B 1, 271 (2001)

Discrete breathers in realistic models: hydrocarbon structures
G. Kopidakis and S. Aubry
Physica B 296, 237 (2001)

Analytic conditions for targeted energy transfer between nonlinear oscillators or discrete breathers
S. Aubry, G. Kopidakis, A.M. Morgante and G. P. Tsironis
Physica B 296, 222 (2001)

Oscillatory Instabilities of Standing Waves in One-Dimensional Nonlinear Lattices
A.M. Morgante, M. Johansson, G. Kopidakis and S. Aubry
Phys. Rev. Lett. 85, 550 (2000)

Intraband discrete breathers in disordered nonlinear systems. II. Localization
G. Kopidakis and S. Aubry
Physica D 139, 247 (2000)

Discrete Breathers and Delocalization in Nonlinear Disordered Systems
G. Kopidakis and S. Aubry
Phys. Rev. Lett. 84, 3236 (2000)

Intraband discrete breathers in disordered nonlinear systems. I. Delocalization
G. Kopidakis and S. Aubry
Physica D 130, 155 (1999)

Band-structure calculations for semiconductors within generalized-density-functional theory
I.N. Remediakis and E. Kaxiras
Phys. Rev. B 59, 5536 (1999)

Hydrogen-induced structural changes in tetrahedral amorphous carbon
G. Kopidakis, C.Z. Wang, C.M. Soukoulis, and K.M. Ho
Phys. Rev. B 58, 14106 (1998)

A tight-binding molecular dynamics study of phonon anharmonic effects in diamond and graphite
G. Kopidakis, C.Z. Wang, C.M. Soukoulis, and K.M. Ho
J. Phys.: Condens. Matter 9, 7071 (1997)

Heteroepitaxial subsurface growth mode resulting in interlayer mixing
P.W. Murray, S. Thorshaug, I. Stensgaard, F. Besenbacher, E. Lægsgaard, A.V. Ruban, K.W. Jacobsen, G. Kopidakis, and H.L. Skriver
Phys. Rev. B 55, 1380 (1997)

Localization and electron-phonon interactions in disordered systems
G. Kopidakis, C.M. Soukoulis and E.N. Economou
EPL 33, 459 (1996)

Electron-phonon interaction, localization, and polaron formation in one-dimensional systems
G. Kopidakis, C.M. Soukoulis and E.N. Economou
Phys. Rev. B 51, 15038 (1995)

A Tight-Binding Model for Molecular Dynamics of Carbon-Hydrogen Systems
G. Kopidakis, C.Z. Wang, C.M. Soukoulis and K.M. Ho
Mater. Res. Soc. Symp. Proc. 358, 73 (1994)

Electron-phonon interactions and recurrence phenomena in one-dimensional systems
G. Kopidakis, C.M. Soukoulis and E.N. Economou
Phys. Rev. B 49, 7036 (1994)

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