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

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

Optimal model of semi-infinite graphene for ab initio calculations of reactions at graphene edges by the example of zigzag edge reconstruction

Y. G.Polynskaya, I. V. Lebedeva, A. A.Knizhnik, and A. M.Popov

Computational and Theoretical Chemistry,1214, 113755 (2022) DOI: 10.1016/j.comptc.2022.113755

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

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

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

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

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

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

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