193 citations · 580 across the 22 of their papers we have counts for
23 papers
Switchable Altermagnetism via Spin-Induced Improper Polarization
Zhihao Dai, Michele Reticcioli, Wei Ren +2
Enabling reversible spin-splitting switching in stray-field-free altermagnets is promising for spintronic applications, but currently limited to a narrow class of polar materials.…
Weak Polar Optical Phonon Scattering Decouples Electron and Phonon Transport in Layered Thermoelectric Materials
Zhonghao Xia, Michele Reticcioli, Yateng Wang +3
High-performance thermoelectric (TE) materials are crucial for efficient waste-heat recovery and solid-state cooling technologies. A persistent challenge in TE materials design ari…
Photoexcited Hole States at the SrTiO3(001) Surface Imaged with Noncontact AFM
Igor Sokolovic, Florian Ellinger, Aji Alexander +8
The behaviour of excess charges in ionic lattices, such as the formation of polarons and charge trapping at defect sites, influences the physical and chemical properties of materia…
Metastable Multi-centered Polarons in BiVO
Seyeon Park, Yajing Zhang, Michele Reticcioli +2
Polarons, quasiparticles formed through interactions between lattice and charge carriers (electrons and holes), strongly influence the electronic and optical properties of function…
Automated Modeling of Polarons: Defects and Reactivity on TiO(110) Surfaces
Firat Yalcin, Carla Verdi, Viktor C. Birschitzky +3
Polarons are widespread in functional materials and are key to device performance in several technological applications. However, their effective impact on material behavior remain…
Machine Learning Small Polaron Dynamics
Viktor C. Birschitzky, Luca Leoni, Michele Reticcioli +1
Polarons are crucial for charge transport in semiconductors, significantly impacting material properties and device performance. The dynamics of small polarons can be investigated…
Machine Learning Based Prediction of Polaron-Vacancy Patterns on the TiO(110) Surface
Viktor C. Birschitzky, Igor Sokolovic, Michael Prezzi +5
The multifaceted physics of oxides is shaped by their composition and the presence of defects, which are often accompanied by the formation of polarons. The simultaneous presence o…
Evidence of Molecular Hydrogen in the N-doped LuH3 System: a Possible Path to Superconductivity?
Cesare Tresca, Pietro Maria Forcella, Andrea Angeletti +4
The discovery of ambient superconductivity would mark an epochal breakthrough long-awaited for over a century, potentially ushering in unprecedented scientific and technological ad…
Real-space investigation of polarons in hematite Fe2O3
Jesus Redondo, Michele Reticcioli, Vit Gabriel +17
In polarizable materials, electronic charge carriers interact with the surrounding ions, leading to quasiparticle behaviour. The resulting polarons play a central role in many mate…
Small Polaron Formation on the Nb-doped SrTiO(001) Surface
Florian Ellinger, Muhammad Shafiq, Iftikhar Ahmad +2
The cubic perovsike strontium titanate SrTiO (STO) is one of the most studied, polarizable transition metal oxides. When excess charge is introduced to this material, e.g., thr…
Automated Real-Space Lattice Extraction for Atomic Force Microscopy Images
Marco Corrias, Lorenzo Papa, Igor Sokolović +7
Analyzing atomically resolved images is a time-consuming process requiring solid experience and substantial human intervention. In addition, the acquired images contain a large amo…
Competing electronic states emerging on polar surfaces
Michele Reticcioli, Zhichang Wang, Michael Schmid +5
Excess charge on polar surfaces of ionic compounds is commonly described by the two-dimensional electron gas (2DEG) model, a homogeneous distribution of charge, spatially-confined…
Role of Polarons in Single-Atom Catalysts: Case Study of Me1 [Au1, Pt1, and Rh1] on TiO2(110)
Panukorn Sombut, Lena Puntscher, Marlene Atzmueller +5
The local environment of metal-oxide supported single-atom catalysts plays a decisive role in the surface reactivity and related catalytic properties. The study of such systems is…
Machine Learning for Exploring Small Polaron Configurational Space
Viktor C. Birschitzky, Florian Ellinger, Ulrike Diebold +2
Polaron defects are ubiquitous in materials and play an important role in many processes involving carrier mobility, charge transfer and surface reactivity. Determining the spatial…
Electronic state unfolding for plane waves: energy bands, Fermi surfaces and spectral functions
David Dirnberger, Georg Kresse, Cesare Franchini +1
Modern computing facilities grant access to first-principles density-functional theory study of complex physical and chemical phenomena in materials, that require large supercell t…
CuAu, a hexagonal two-dimensional metal
Georg Zagler, Michele Reticcioli, Clemens Mangler +3
Growth of two-dimensional metals has eluded materials scientists since the discovery of the atomically thin graphene and other covalently bound 2D materials. Here, we report a two-…
Spin fluctuation induced Weyl semimetal state in the paramagnetic phase of EuCdAs
J. -Z. Ma, S. M. Nie, C. J. Yi +22
Weyl fermions as emergent quasiparticles can arise in Weyl semimetals (WSMs) in which the energy bands are nondegenerate, resulting from inversion or time-reversal symmetry breakin…
Small Polarons in Transition Metal Oxides
Michele Reticcioli, Ulrike Diebold, Georg Kresse +1
The formation of polarons is a pervasive phenomenon in transition metal oxide compounds, with a strong impact on the physical properties and functionalities of the hosting material…
Doping-induced insulator-metal transition in the Lifshitz magnetic insulator NaOsO3
Sabine Dobrovits, Bongjae Kim, Michele Reticcioli +3
By means of first principles schemes based on magnetically constrained density functional theory and on the band unfolding technique we study the effect of doping on the conducting…
Defect chemistry of Eu dopants in NaI scintillators studied by atomically resolved force microscopy
Manuel Ulreich, Lynn A. Boatner, Igor Sokolovic +6
Activator impurities and their distribution in the host lattice play a key role in scintillation phenomena. Here a combination of cross-sectional noncontact atomic force microscopy…
Interplay between adsorbates and polarons: CO on rutile TiO(110)
Michele Reticcioli, Igor Sokolović, Michael Schmid +3
Polaron formation plays a major role in determining the structural, electrical and chemical properties of ionic crystals. Using a combination of first principles calculations and s…
Formation and dynamics of small polarons on the rutile TiO(110) surface
Michele Reticcioli, Martin Setvin, Michael Schmid +2
Charge trapping and formation of polarons is a pervasive phenomenon in transition metal oxide compounds, in particular at the surface, affecting fundamental physical properties and…
Electron and hole doping in the relativistic Mott insulator SrIrO: a first-principles study using band unfolding technique
Peitao Liu, Michele Reticcioli, Bongjae Kim +5
We study the effects of dilute La and Rh doping on the electronic structure of the relativistic Mott insulator SrIrO using fully relativistic and magnetically non-collinear…