Localized electronic vacancy level and its effect on the properties of doped manganites

D. Juan, M. Pruneda, and V. Ferrari

Scientific Reports 11, 6706 (2021) DOI: 10.1038/s41598-021-85945-5

Thermal and Tidal Evolution of Uranus with a Growing Frozen Core

L. Stixrude, S. Baroni, and F. Grasselli

Planet. Sci. J. 2 222 (2021) DOI: 10.3847/PSJ/ac2a47

Evidence of ideal excitonic insulator in bulk MoS2under pressure

S. S. Ataei, D. Varsano, E. Molinari, and M. Rontani

PNAS 118 (13) e2010110118 (2021) DOI: 10.1073/pnas.2010110118

Multiple exciton generation in isolated and interacting silicon nanocrystals

I. Marri and S. Ossicini

Nanoscale 13, 12119-12142 (2021) DOI: 10.1039/D1NR01747K

Shear and Breathing Modes of Layered Materials

G. Pizzi, S. Milana, A. C. Ferrari, N. Marzari, and M. Gibertini

ACS Nano 15, 8, 12509–12534 (2021) DOI: 10.1021/acsnano.0c10672

OPTIMADE, an API for exchanging materials data

C. W. Andersen, R. Armiento, E. Blokhin, G. J. Conduit, S. Dwaraknath, M. L. Evans, A. Fekete, A. Gopakumar, S. Gražulis, A. Merkys, F. Mohamed, C. Oses, G. Pizzi, G. M. Rignanese, M. Scheidgen, L. Talirz, C. Toher, D. Winston, R. Aversa, K. Choudhary, P. Colinet, S. Curtarolo, D. Di Stefano, C. Draxl, S. Er, Suleyman;, M. Esters, M. Fornari, M. Giantomassi, M. Govoni, G. Hautier, V. Hegde, M. K. Horton, P. Huck, G. Huhs, J. Hummelshøj, A. Kariryaa, B. Kozinsky, S. Kumbhar, M. Liu, N. Marzari, A. J. Morris, A. Mostofi, K. A. Persson, G. Petretto, T. Purcell, F. Ricci, F. Rose, M.

Sci Data 8, 217 (2021) DOI: 10.1038/s41597-021-00974-z

Excitons and carriers in transient absorption and time-resolved ARPES spectroscopy: An ab initio approach

D. Sangalli 

Phys. Rev. Materials 5, 083803 (2021) DOI: 10.1103/PhysRevMaterials.5.083803

Atomic-scale defects restricting structural superlubricity: Ab initio study study on the example of the twisted graphene bilayer

A. S. Minkin, I. V. Lebedeva, A. M. Popov, and A. A. Knizhnik

Phys. Rev. B 104, 075444 (2021) DOI: 10.1103/PhysRevB.104.075444

Basic aspects of the charge density wave instability of transition metal trichalcogenides NbSe3 and monoclinic-TaS3

B. Guster, M. Pruneda, P. Ordejón, E. Canadell, and J.-P. Pouget

J. Phys Cond Mat 33, 48 (2021) DOI: 10.1088/1361-648X/ac238a

Frequency dependence in GW made simple using a multipole approximation

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

Phys. Rev. B 104, 115157 (2021) DOI: 10.1103/physrevb.104.115157