Bulk and surface electronic structure of Bi4Te3 from GW calculations and photoemission experiments

D. Nabok, M. Tas, S. Kusaka, E. Durgun, C. Friedrich, G. Bihlmayer, S. Blügel, T. Hirahara, and I. Aguilera

Phys. Rev. Materials 6, 034204 (2022) DOI: 10.1103/PhysRevMaterials.6.034204

Phonon-Assisted Luminescence in Defect Centers from Many-Body Perturbation Theory

F. Libbi, P. M. M. C. de Melo, Z. Zanolli, M. J. Verstraete, and N. Marzari

Phys. Rev. Lett. 128, 167401 (2022) DOI: 10.1103/PhysRevLett.128.167401

Efficient hot-carrier dynamics in near-infrared photocatalytic metals

C. E. P. Villegas, M. S. Leite, A. Marini, and A. R. Rocha

Phys. Rev. B 105, 165109 (2022) DOI: 10.1103/PhysRevB.105.165109

Fast All-Electron Hybrid Functionals and Their Application to Rare-Earth Iron Garnets

M. Redies, G. Michalicek, J. Bouaziz, C. Terboven, M. S. Müller, S. Blügel, and D. Wortmann

Front. Mater. 9:851458 (2022) DOI: 10.3389/fmats.2022.851458

Unified Green's function approach for spectral and thermodynamic properties from algorithmic inversion of dynamical potentials

T. Chiarotti, N. Marzari, and A. Ferretti

Phys. Rev. Research 4, 013242 (2022) DOI: 10.1103/PhysRevResearch.4.013242

Magnetic properties of coordination clusters with {Mn4} and {Co4} antiferromagnetic cores

  S. Achilli, C. Besson, X. He, P. Ordejón, C. Meyer, and Z. Zanolli

Phys. Chem. Chem. Phys., 2022,24, 3780-3787 (2022) DOI: 10.1039/D1CP03904K

Merging of superfluid helium nanodroplets with vortices

J. M. Escartín, F. Ancilotto, M. Barranco, and M. Pi

Phys. Rev. B 105, 024511 (2022) DOI: 10.1103/PhysRevB.105.024511

Full orbital decomposition of Yu-Shiba-Rusinov states based on first principles

T. G. Saunderson, J. F. Annett, G. Csire, and M. Gradhand

Phys. Rev. B 105, 014424 (2022) DOI: 10.1103/PhysRevB.105.014424

Workflow Engineering in Materials Design within the BATTERY 2030+ Project

J. Schaarschmidt, J. Yuan, T. Strunk, I. Kondov, S. P. Huber, G. Pizzi, L. Kahle, F. T. Bölle, I. E. Castelli, T. Vegge, F. Hanke, T. Hickel, J. Neugebauer, C. R. C. Rêgo, and W. Wenzel

Advanced Energy Materials 12, 2102638 (2022) DOI: 10.1002/aenm.202102638

Surface termination dependence of electronic and optical properties in Ti2CO2 MXene monolayers

Z. Kandemir, E. Torun, F. Paleari, C. Yelgel, and C. Sevik

Phys. Rev. Materials 6, 026001 (2022) DOI: 10.1103/PhysRevMaterials.6.026001

turboMagnon – A code for the simulation of spin-wave spectra using the Liouville-Lanczos approach to time-dependent density-functional perturbation theory

T. Gornia, O. Baseggio, P. Delugas, S. Baroni, and I. Timrov

Computer Physics Communication 280, 108500 (2022) DOI: 10.1016/j.cpc.2022.108500

Surface termination dependence of electronic and optical properties in Ti2CO2 MXene monolayers

Z. Kandemir, E. Torun, F. Paleari, C. Yelgel, and C. Sevik

Phys. Rev. Materials 6, 026001 (2022) DOI: 10.1103/PhysRevMaterials.6.026001

Exciton-phonon interaction calls for a revision of the “exciton” concept

F. Paleari and A. Marini

Phys. Rev. B 106, 125403 (2022) DOI: 10.1103/PhysRevB.106.125403

SporTran: A code to estimate transport coefficients from the cepstral analysis of (multivariate) current time series

L. Ercole, R. Bertossa, S. Bisacchi, and S. Baroni

Computer Physics Communications 280, 108470 (2022) DOI: 10.1016/j.cpc.2022.108470

Tuning the topological band gap of bismuthene with silicon-based substrates

N. Wittemeier, P. Ordejón, and Z. Zanolli

J. Phys. Mater. 5 035002 (2022) DOI: 10.1088/2515-7639/ac84ad

Topology, Oxidation States, and Charge Transport in Ionic Conductors

P. Pegolo, S. Baroni, and F. Grasselli

Annalen der physik 2200123 (2022) DOI: 10.1002/andp.202200123

Temperature- and vacancy-concentration-dependence of heat transport in Li3ClO from multi-method numerical simulations

P. Pegolo, S. Baroni, and F. Grasselli

npj Comput Mater 8, 24 (2022) DOI: 10.1038/s41524-021-00693-4

Evidence for equilibrium exciton condensation in monolayer WTe2

B. Sun, W. Zhao, T. Palomaki, Z. Fei, E. Runburg , P. Malinowski, X. Huang, J. Cenker, Y-T. Cui, J. Chu, X. Xu , S. Ataei, D. Varsano, M. Palummo, E. Molinari, M. Rontani and D. H. Cobden

Nat. Phys. 18, 94–99 (2022) DOI:10.1038/s41567-021-01427-5

Excitonic effects in graphene-like C3N

M. Bonacci, M. Zanfrognini, E. Molinari, A. Ruini, M. J. Caldas, A. Ferretti, and D. Varsano

Phys. Rev. Materials 6, 034009 (2022) DOI: 10.1103/PhysRevMaterials.6.034009

Gap Opening in Double-Sided Highly Hydrogenated Free-Standing Graphene

M. G. Betti, E. Placidi, C. Izzo, E. Blundo, A. Polimeni, M. Sbroscia, J. Avila, P. Dudin, K. Hu, Y. Ito, D. Prezzi, M. Bonacci, E. Molinari, and C. Mariani

Nano Lett. 22, 7, 2971–2977 (2022) DOI: 10.1021/acs.nanolett.2c00162

Interference effects in one-dimensional moiré crystals

N. Wittemeier, M. J. Verstraete, P. Ordejón, and Z. Zanolli

Carbon 186, 416-422 (2022) DOI: 10.1016/j.carbon.2021.10.028

Exploring the robust extrapolation of high-dimensional machine learning potentials

C. Zeni, A. Anelli, A. Glielmo, and K. Rossi

Phys. Rev. B 105, 165141 DOI: 10.1103/PhysRevB.105.165141

Microscopic picture of paraelectric perovskites from structural prototypes

M. Kotiuga, S. Halilov, B. Kozinsky, M. Fornari, N. Marzari, and G. Pizzi

Phys. Rev. Research 4, L012042 DOI: 10.1103/PhysRevResearch.4.L012042

Ranking the information content of distance measures

A. Glielmo, C. Zeni, B. Cheng, G. Csányi, and A. Laio

PNAS Nexus, pgac039 DOI: 10.1093/pnasnexus/pgac039

Competition between Ta-Ta and Te-Te bonding leading to the commensurate charge density wave in TaTe4

B. Guster, M. Pruneda, P. Ordejón, and E. Canadell

Phys. Rev. B 105, 064107 DOI: 10.1103/PhysRevB.105.064107

Unraveling Heat Transport and Dissipation in Suspended MoSe2 from Bulk to Monolayer

D. Saleta Reig, S. Varghese, R. Farris, A. Block, J. D. Mehew, O. Hellman, P. Woźniak, M. Sledzinska, A. El Sachat, E. Chávez-Ángel, S. O. Valenzuela, N. F. van Hulst, P. Ordejón, Z. Zanolli, C. M. Sotomayor Torres, M. J. Verstraete, K.-J. Tielrooij

Adv. Mater. 2108352 DOI: 10.1002/adma.202108352

Viscosity in water from first-principles and deep-neural-network simulations

C. Malosso, L. Zhang, R. Car, S. Baroni, and D. Tisi

npj Comput Mater 8, 139 (2022) DOI: 10.1038/s41524-022-00830-7

Engineering of metal-MoS2 contacts to overcome Fermi level pinning

P. Khakbaz, F. Driussi, P. Giannozzi, A. Gambi D. Lizzit, and D. Esseni

Solid-State Electronics, 194, 108378 (2022) DOI: 10.1016/j.sse.2022.108378

Numerically Precise Benchmark of Many-Body Self-Energies on Spherical Atoms

S. Vacondio, D. Varsano, A. Ruini, and A. Ferretti

J. Chem. Theory Comput. 2022, 18, 6, 3703–3717 (2022) DOI: 10.1021/acs.jctc.2c00048

Dynamic control of octahedral rotation in perovskites by defect engineering

J. Jia, X. He, A. Akhtar, G. Herranz, and M. Pruneda

Phys. Rev. B 105, 224112 (2022) DOI: 10.1103/PhysRevB.105.224112

Graphene decoupling through oxygen intercalation on Gr/Co and Gr/Co/Ir interfaces

D. A. Leon, A. Ferretti, D. Varsano, E. Molinari, and C. Cardoso

Phys. Rev. Materials 6, 064004 (2022) DOI: 10.1103/PhysRevMaterials.6.064004

Anomalous screening in narrow-gap carbon nanotubes

G. Sesti, D. Varsano, E. Molinari, and M. Rontani

Phys. Rev. B 105, 195404 (2022) DOI: 10.1103/PhysRevB.105.195404

Coherence and de-coherence in the Time-Resolved ARPES of realistic materials: An ab-initio perspective

A. Marini, E. Perfetto, and G. Stefanucci

Journal of Electron Spectroscopy and Related Phenomena 257, 147189 (2022) DOI: 10.1016/j.elspec.2022.147189