Roberto D'Agosta

Ikerbasque Research Professor, UPV/EHU

Ikerbasque Research Professor at ETSF and the Department of Materials Physics in the Faculty of Chemistry at the UPV/EHU in San Sebastian.

Research line:

Electron transport in nanoscale systems, theory of many-body system and open quantum system. Cold atoms physics.

Previous research experience, in theoretical condensed matter physics.

Doctor in Physics from the University of Rome .

2024

Article / Strain tuning MoO3 vibrational and electronic properties

npj 2D Materials and Applications

Puebla, S.; Li, H.; Çakıroğlu, O.; Sánchez-Viso, E.; Munuera, C.; D’Agosta, R.; Castellanos-Gomez, A.

Article / High-mobility two-dimensional MA2 N4 (M = Mo, W; A = Si, Ge) family for transistors

Physical Review B

Xiao, W.H.; Yang, K.; D'Agosta, R.; Xu, H.R.; Ouyang, G.; Zhou, G.; Chen, K.Q.; Tang, L.M.

Article / Nontrivial d-electrons driven superconductivity of transition metal diborides

New Journal of Physics

Wang, Y.; Tang, J.H.; Xu, H.R.; Zhou, G.; Ouyang, G.; Deng, H.X.; D'Agosta, R.; Yang, K.

Article / Ab Initio Phonon Transport Based on Nonequilibrium Green's Function Formalism: A Practical Approach

Physica Status Solidi (B) Basic Research

Tran, V.T.; D’Agosta, R.; Bescond, M.; Volz, S.

2023

Article / Thermoelectric efficiency in multi-terminal quantum thermal machines with steady-state density functional theory

arXiv:2303.01355

Nahual Sobrino, Roberto, D'Agosta, Stefan Kurth

Article / Thermoelectric efficiency in multiterminal quantum thermal machines from steady-state density functional theory

Physical Review B

Sobrino, N.; D'Agosta, R.; Kurth, S.

Article / Large Biaxial Compressive Strain Tuning of Neutral and Charged Excitons in Single-Layer Transition Metal Dichalcogenides

ACS Applied Materials and Interfaces

Henríquez-Guerra, E.; Li, H.; Pasqués-Gramage, P.; Gosálbez-Martínez, D.; D’Agosta, R.; Castellanos-Gomez, A.; Calvo, M.R.

2022

Article / Making copper, silver and gold fullerene cages breathe

Journal of Physics Condensed Matter

Zhao, W.; Jones, R.M.; D'Agosta, R.; Baletto, F.

Article / Exploring AuRh Nanoalloys: A Computational Perspective on the Formation and Physical Properties

ChemPhysChem

Vanzan, M.; Jones, R.M.; Corni, S.; D'Agosta, R.; Baletto, F.

Article / The effects of Pt doping on the optical properties of Au20

EPJ Applied Physics

Jones, R.M.; D'Agosta, R.; Baletto, F.

Article / Transport coefficients of layered TiS3

Physical Review Materials

Biele, R.; D'Agosta, R.

Article / Strongly Anisotropic Strain-Tunability of Excitons in Exfoliated ZrSe3

Advanced Materials

Li, H.; Sanchez-Santolino, G.; Puebla, S.; Frisenda, R.; Al-Enizi, A.M.; Nafady, A.; D'Agosta, R.; Castellanos-Gomez, A.

2021

Article / In-plane anisotropic optical and mechanical properties of two-dimensional MoO3

njp 2D materials and applications

Sergio Puebla, Roberto D’Agosta, Riccardo Frisenda , Carmen Munuera, and Andres Castellanos-Gomez

Article / Thermoelectric transport within density functional theory

Physical Review B

N. Sobrino, F. Eich, G. Stefanucci, R. D'Agosta, S. Kurth

Article / Thermoelectric transport within density functional theory

Physical Review B

Sobrino, N.; Eich, F.; Stefanucci, G.; D'Agosta, R.; Kurth, S.

Article / In-plane anisotropic optical and mechanical properties of two-dimensional MoO3

npj 2D Materials and Applications

Puebla, S.; D’Agosta, R.; Sanchez-Santolino, G.; Frisenda, R.; Munuera, C.; Castellanos-Gomez, A.

2020

Article / Tunable photodetectors via in situ thermal conversion of TiS3 to TiO2

Nanomaterials

Foad Ghasemi, Riccardo Frisenda, Eduardo Flores, Nikos Papadopoulos, Robert Biele, David Perez de Lara, Herre van der Zant, Kenji Watanabe, Takashi Taniguchi, Roberto D’Agosta, Jose R. Ares, Carlos Sánchez, Isabel J. Ferrer and Andres Castellanos-Gomez

Article / Tunable Photodetectors via In Situ Thermal Conversion of TiS3 to TiO2

Nanomaterials

Ghasemi, F.; Frisenda, R.; Flores, E.; Papadopoulos, N.; Biele, R.; de Lara, D.P.; van der Zant, H.S.J.; Watanabe, K.; Taniguchi, T.; D’Agosta, R.; Ares, J.R.; Sánchez, C.; Ferrer, I.J.; Castellanos-Gomez, A.

2019

Article / Tunable photodetectors via in situ thermal conversion of TiS to TiO

Nanomaterials

Foad Ghasemi, Riccardo Frisenda, Eduardo Flores, Nikos Papadopoulos, Robert Biele, David Perez de Lara1, Herre van der Zant, Kenji Watanabe, Takashi Taniguchi, Roberto D’Agosta, Jose R. Ares, Carlos Sánchez, Isabel J. Ferrer and Andres Castellanos-Gomez

Article / Steady-state density functional theory for thermoelectric effects

Physical Review B

Sobrino, N.; D'Agosta, R.; Kurth, S.

Review / Beyond the state of the art: Novel approaches for thermal and electrical transport in nanoscale devices

Entropy

Biele, R.; D'Agosta, R.

2018

Article / Large birefringence and linear dichroism in TiS3 nanosheets

Nanoscale

Papadopoulos, N.; Frisenda, R.; Biele, R.; Flores, E.; Ares, J.R.; Sánchez, C.; Van Der Zant, H.S.J.; Ferrer, I.J.; D'Agosta, R.; Castellanos-Gomez, A.

Article / Strain-induced band gap engineering in layered TiS3

Nano Research

Biele, R.; Flores, E.; Ares, J.R.; Sanchez, C.; Ferrer, I.J.; Rubio-Bollinger, G.; Castellanos-Gomez, A.; D’Agosta, R.

2017

Article / Towards the next generation of Thermoelectric Materials: tailoring electronic and phononic properties of nanomaterials

Journal of the Electro-Chemical Society

Olga Caballero-Calero and Roberto D'Agosta

Article / Strain induced bang-gap engineering in layered TiS3

Nano Research

Robert Biele, Eduardo Flo- res, Jose Ramón Ares, Carlos Sanchez, Isabel J. Ferrer, Gabino Rubio-Bollinger, Andres Castellanos-Gomez, and Roberto D’Agosta

Article / Structural stability and uniformity of magnetic Pt13 nanoparticles in NaY zeolite

Nanoscale

Di Paola, C.; Pavan, L.; D'Agosta, R.; Baletto, F.

Review / Electronics and optoelectronics of quasi-1D layered transition metal trichalcogenides

2D Materials

Island, J.O.; Molina-Mendoza, A.J.; Barawi, M.; Biele, R.; Flores, E.; Clamagirand, J.M.; Ares, J.R.; Sánchez, C.; Van Der Zant, H.S.J.; D'Agosta, R.; Ferrer, I.J.; Castellanos-Gomez, A.

Review / Review-towards the next generation of thermoelectric materials: Tailoring electronic and phononic properties of nanomaterials

ECS Journal of Solid State Science and Technology

Caballero-Calero, O.; D'Agosta, R.

2016

Article / Density functional theory of the Seebeck coefficient in the Coulomb blockade regime

Physical Review B

Yang, K.; Perfetto, E.; Kurth, S.; Stefanucci, G.; D'Agosta, R.

Article / Efficient simulations with electronic open boundaries

Physical Review B

Horsfield, A.P.; Boleininger, M.; D'Agosta, R.; Iyer, V.; Thong, A.; Todorov, T.N.; White, C.

Article / Geometrical Effects on the Magnetic Properties of Nanoparticles

Nano Letters

Di Paola, C.; D'Agosta, R.; Baletto, F.

Article / Titanium trisulfide (TiS3): A 2D semiconductor with quasi-1D optical and electronic properties

Scientific Reports

Island, J.O.; Biele, R.; Barawi, M.; Clamagirand, J.M.; Ares, J.R.; Sánchez, C.; Van Der Zant, H.S.J.; Ferrer, I.J.; D'Agosta, R.; Castellanos-Gomez, A.

2015

Article / Electronic bandgap and exciton energy of layered semiconductor TiS3

Advanced Electronic Material

A.J. Molina-Mendoza, M. Barawi, R. Biele, E. Flores, J.R. Ares, C. Sánchez, G. Rubio-Bollinger, N. Agraït, R. D’Agosta, I.J. Ferrer, and A. Castellanos-Gomez

Article / Interaction as stochastic noise

Physical Review Letters

Roberto D'Agosta

Article / Electronic Bandgap and Exciton Binding Energy of Layered Semiconductor TiS3

Advanced Electronic Materials

Molina-Mendoza, A.J.; Barawi, M.; Biele, R.; Flores, E.; Ares, J.R.; Sánchez, C.; Rubio-Bollinger, G.; Agraït, N.; D'Agosta, R.; Ferrer, I.J.; Castellanos-Gomez, A.

Article / Optimal thermoelectric figure of merit of Si/Ge core-shell nanowires

Nano Research

Yang, K.; Cantarero, A.; Rubio, A.; D’Agosta, R.

Article / Time-Dependent Thermal Transport Theory

Physical Review Letters

Biele, R.; D'Agosta, R.; Rubio, A.

Article / TiS3 Transistors with Tailored Morphology and Electrical Properties

Advanced Materials

Island, J.O.; Barawi, M.; Biele, R.; Almazán, A.; Clamagirand, J.M.; Ares, J.R.; Sánchez, C.; van der Zant, H.S.J.; Álvarez, J.V.; D'Agosta, R.; Ferrer, I.J.; Castellanos-Gomez, A.

2014

Article / Application of a time-convolutionless stochastic Schrödinger equation to energy transport and thermal relaxation

Journal of Physics Condensed Matter

Biele, R.; Timm, C.; D'Agosta, R.

Article / Classical to quantum transition of heat transfer between two silica clusters

Physical Review Letters

Xiong, S.; Yang, K.; Kosevich, Y.A.; Chalopin, Y.; D'Agosta, R.; Cortona, P.; Volz, S.

Article / Thermoelectric properties of atomically thin silicene and germanene nanostructures

Physical Review B - Condensed Matter and Materials Physics

Yang, K.; Cahangirov, S.; Cantarero, A.; Rubio, A.; D'Agosta, R.

2013

Article / Classical to quantum transition of near field radiation heat transfer between two clusters

Physical Review Letters

S. Xiong, K. Yang, Y. A. Kosevich, R. D’Agosta, P. Cortona, Y. Chalopin, and S. Volz

Article / Thermoelectric properties of atomic-thin silicene and germanene nano-structures

Physical Review B

K. Yang, S. Cahangirov, A. Cantarero, A. Rubio and R. D’Agosta

Article / Time-convolutionless stochastic Schrödinger equation for open quantum systems: application to thermal transport and relaxation

Journal of Physics A

R. Biele, C. Timm and Roberto D'Agosta

Article / Foundations of stochastic time-dependent current-density functional theory for open quantum systems: Potential pitfalls and rigorous results

Physical Review B - Condensed Matter and Materials Physics

D'Agosta, R.; Di Ventra, M.

Review / Towards a dynamical approach to the calculation of the figure of merit of thermoelectric nanoscale devices

Physical Chemistry Chemical Physics

D'Agosta, R.

2012

Article / Time-convolutionless stochastic Schroedinger equation for open quantum systems

Physical Review Letter

Robert Biele, Carsten Timm and Roberto D\'Agosta

Article / Some remarks on the foundations of stochastic time-dependent current-density functional theory for open quantum systems

Roberto D'Agosta and Massimiliano Di Ventra

Article / Enhanced thermoelectric properties in hybrid graphene/boron nitride nanoribbons

Physical Review B - Condensed Matter and Materials Physics

Yang, K.; Chen, Y.; D'Agosta, R.; Xie, Y.; Zhong, J.; Rubio, A.

Review / A stochastic approach to open quantum systems

Journal of Physics Condensed Matter

Biele, R.; Dagosta, R.

2009

Article / Comment on ``Time-dependent current-density functional theory for generalized open quantum systems" by J. Yuen-Zhou, C. Rodr\'iguez-Rosario and A. Aspuru-Guzik, {\it Phys. Chem. Chem. Phys.} 2009, 11, 4509

Phys. Chem. Chem. Phys

Roberto D'Agosta and Massimiliano Di Ventra

Thermoelectric transport in strongly correlated quantum dots with density functional theory

Universidad del Pais Vasco EHU/UPV

Nahual Sobrino Coll - Finished

ModellingThermo-ElectricTransport andExcitedStatesinLowDimensionalSystems

Universidad del Pais Vasco

Robert Biele - Finished

Modeling and Analysis of Thermoelectric Energy Conversion Efficiency in Nanostructures

Universidad del Pais Vasco

Kaike Yang - Finished

Modeling and Analysis of Thermoelectric Energy Conversion E?ciency in Nanostructures

Universidad del Pais Vasco. UPV/EHU

Kaike Yang - Finished

Stochastic Approaches to Thermal Relaxation of Open Quantum Systems

Universidad del Pais Vasco UPV/EHU

Robert Biele - Finished

2012

Modeling the thermoelectric properties of hybrid graphene-boron-nitride nanoribbons: a non- equilibrium Green’s function approach

UPV/EHU

2011

Stochastic Approaches to Thermal Relaxation of Open Quantum Systems

Technische Universita Ìˆt Dresden

2023

Theory of open quantum system, to the Master and PhD students of the University of Milan 'Statale'

2015

EM2C lab, Ecole Centrale de Paris, Paris (France), March 2015, series of lectures on Density Func- tional Theory.

2013

2012/13 : Teacher, “Theoretical Treatment of nano-systems”, inter-collegiate course of the Univer- sity of London for the 4th MSCi students.

2012

2011/12 : Teacher, “Theoretical Treatment of nano-systems”, inter-collegiate course of the University of London for the 4th MSCi students.

2011

2010/11 : Teacher, “Theoretical Treatment of nano-systems”, inter-collegiate course of the University of London for the 4th MSCi students.

2010

2009/10 : Teacher, “Theoretical Treatment of nano-systems”, inter-collegiate course of the University of London for the 4th MSCi students.

2017

Invited talk | Interaction as stochastic noise

GLE2017: Generalised Langevin Equation: Theory & Application - Invited talk

Roberto D’Agosta

Invited talk | Novel theories for the thermoelectric effect

NanoSpain 2017 - Invited talk

Roberto D’Agosta

Invited talk | Magnetism in Pt nanoparticles

Magnetism and magnetic materials - Invited talk

Roberto D’Agosta

2015

Oral presentation | Optimal figure of merit of SiGe core-shell nanowires

mini workshop on Thermoelectrics - Oral presentation

Roberto D'Agosta

2014

Oral presentation | High Figure of Merit in 2D and 1D: a tale of graphene, silicene, and germanene

European Conference on Thermoelectrics - Oral presentation

Roberto D'Agosta

2013

Invited talk | Heat transfer at small scale

ZCAM workshop "Heat transfer at small scale" - Invited talk

Roberto D'Agosta

Oral presentation | Thermoelectrics properties of Silicene and Germanene

e-MRS Spring Meeting 2013 - Oral presentation

Roberto D'Agosta

2012

Invited talk | Time dependent density functional theory for open quantum systems

TheoryDays2012 - Invited talk

Roberto D'Agosta

Invited talk | Stochastic Quantum Mechanics

Thomas Young Center workshop - Invited talk

Roberto D'Agosta

2010

Invited talk | Stochastic Time-Dependent (current) DFT: fundaments and applications

Benasque 2010: Time-Dependent Density-Functional Theory: Prospects and Applications, 4th International Workshop and School - Invited talk

Roberto D'Agosta