Publications

2021

Michiel van Setten, Harold Dekkers, Luka Kljucar; Oxygen Defect Stability in Amorphous, C-Axis Aligned, and Spinel IGZO, ACS APPLIED ELECTRONIC MATERIALS 3, 4037-4046. 10.1021/acsaelm.1c00553

C. Zahn, T. Stensitzki, A. Berg, A. Mahammed, A. Zacarias, Z. Gross, K. Heyne; Ultrafast Electron Transfer in a Self-Assembling Sulfonated Aluminum Corrole-Methylviologen Complex, 125, 10571-10577. 10.1021/acs.jpcb.1c05687

R. Sinha-Roy, X. López-Lozano, R.L. Whetten, H.-C. Weissker; Crucial Role of Conjugation in Monolayer-Protected Metal Clusters with Aromatic Ligands: Insights from the Archetypal Au144L60Cluster Compounds, , 9262-9268. 10.1021/acs.jpclett.1c02597

Nahual Sobrino, Florian Eich, Gianluca Stefanucci, D Agosta; Thermoelectric transport within density functional theory, PHYSICAL REVIEW B 104, 125115. 10.1103/PhysRevB.104.125115

Escobar Azor, E. Alves, S. Evangelisti, J.A. Berger; Wigner localization in two and three dimensions: An ab initio approach, 155, 124114. 10.1063/5.0063100

C. Angeli, G.L. Bendazzoli, S. Evangelisti, J.A. Berger; The localization spread and polarizability of rings and periodic chains, 155, 124107. 10.1063/5.0056226

N.D. Woods, M.T. Entwistle, R.W. Godby; Accurate total energies from the adiabatic-connection fluctuation-dissipation theorem, 104, 125126. 10.1103/PhysRevB.104.125126

F. Tran, J. Doumont, L. Kalantari, P. Blaha, T. Rauch, P. Borlido, S. Botti, M.A.L. Marques, A. Patra, S. Jana, P. Samal; Bandgap of two-dimensional materials: Thorough assessment of modern exchange-correlation functionals, 155, 104103. 10.1063/5.0059036

P. Cudazzo, L. Wirtz; Collective electronic excitations in charge density wave systems: The case of CuTe, 104, 125101. 10.1103/PhysRevB.104.125101

S.K. Radha, W.R.L. Lambrecht, B. Cunningham, M. Gruning, D. Pashov, M. Van Schilfgaarde; Optical response and band structure of LiCoO2 including electron-hole interaction effects, 104, 115120. 10.1103/PhysRevB.104.115120

M.J.P. Hodgson; Exact expressions for the height of the interatomic step in the exchange-correlation potential from the derivative discontinuity of the energy, 104, 032803. 10.1103/PhysRevA.104.032803

M.J. van Setten, H.F.W. Dekkers, L. Kljucar, J. Mitard, C. Pashartis, S. Subhechha, N. Rassoul, R. Delhougne, G.S. Kar, G. Pourtois; Oxygen Defect Stability in Amorphous, C-Axis Aligned, and Spinel IGZO, 10.1021/acsaelm.1c00553

F. Pressacco, D. Sangalli, V. Uhlíř, D. Kutnyakhov, J.A. Arregi, S.Y. Agustsson, G. Brenner, H. Redlin, M. Heber, D. Vasilyev, J. Demsar, G. Schönhense, M. Gatti, A. Marini, W. Wurth, F. Sirotti; Subpicosecond metamagnetic phase transition in FeRh driven by non-equilibrium electron dynamics, 12, 5088. 10.1038/s41467-021-25347-3

S. Di Sabatino, J. Koskelo, J.A. Berger, P. Romaniello; Photoemission spectrum in paramagnetic FeO under pressure: Towards an ab initio description, 3, 013172. 10.1103/PhysRevResearch.3.013172

M. Seifert, M. Kawashima, C. Rödl, S. Botti; Layered CuI: a path to 2D p-type transparent conducting materials, 9, 11284-11291. 10.1039/d1tc02554f

I.V. Tokatly, D.R. Gulevich, I. Iorsh; Vacuum anomalous Hall effect in gyrotropic cavity, 104, L081408. 10.1103/PhysRevB.104.L081408

Simona Achilli, Alberto Milani, Guido Fratesi, Tumino; Graphdiynes interacting with metal surfaces: first-principles electronic and vibrational properties, 2D MATERIALS 8, 044014. 10.1088/2053-1583/ac26ad

Pierluigi Cudazzo, Ludger Wirtz; Collective electronic excitations in charge density wave systems: The case of CuTe, PHYSICAL REVIEW B 104, 125101. 10.1103/PhysRevB.104.125101

R. Zhang, A. Marrazzo, M.J. Verstraete, N. Marzari, T.D.P. Sohier; Gate Control of Spin-Layer-Locking FETs and Application to Monolayer LuIO, 10.1021/acs.nanolett.1c02322

N. Sobrino, F. Eich, G. Stefanucci, R. Agosta, S. Kurth; Thermoelectric transport within density functional theory, 104, 125115. 10.1103/PhysRevB.104.125115

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