Peitao Liu

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Cesare FranchiniUniversity of Vienna & University of BolognaVerified email at univie.ac.at
Georg KresseUniversity of Vienna, Faculty of Physics, Professor for Computational Quantum MechanicsVerified email at univie.ac.at
Xing-Qiu ChenShenyang National Laboratory for Materials Sciences, Institute of Metal Research, Chinese Academy ofVerified email at imr.ac.cn
Bongjae KimKyungpook National UniversityVerified email at knu.ac.kr
Sergii KhmelevskyiCenter for Computational Materials Science, Vienna University of TechnologyVerified email at cms.tuwien.ac.at
Haiyang NiuNorthwestern Polytechnical UniversityVerified email at nwpu.edu.cn
Alessandro ToschiAssociate Professor -- Institute of Solid State Physics (Technische Universität Wien)Verified email at ifp.tuwien.ac.at
Dipankar Das Sarma (D D Sarma)Indian Institute of ScienceVerified email at iisc.ac.in
Martijn MarsmanUniversity Vienna, Faculty of Physics and Center for Computational Materials ScienceVerified email at univie.ac.at
Jiri KlimesResearcher (academic), Faculty of Mathematics and Physics, Charles University, PragueVerified email at karlov.mff.cuni.cz
Jan M. TomczakKing's College LondonVerified email at kcl.ac.uk
Emanuele MaggioResearch AssociateVerified email at ssmeridionale.it
Michiel J. van Settenprincipal member of technical staf at IMECVerified email at imec.be
Hui-Ming ChengShenyang National Laboratory for Materials Science, Institute of Metal Research, CASVerified email at imr.ac.cn
Alexander HampelData Scientist, Center for Computational Quantum Physics, Flatiron InstituteVerified email at flatironinstitute.org
Michele ReticcioliUniversity of Vienna - Universität WienVerified email at univie.ac.at
Yan Sun (孙岩)Institute of Metal Research, Chinese Academy of Sciences

Peitao Liu

University of Vienna

Verified email at univie.ac.at - Homepage

first-principles calculations condensed matter physics materials science GW


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Extra-electron induced covalent strengthening and generalization of intrinsic ductile-to-brittle criterion H Niu, XQ Chen, P Liu, W Xing, X Cheng, D Li, Y Li Scientific reports 2 (1), 718, 2012	212	2012
Cubic scaling GW: Towards fast quasiparticle calculations P Liu, M Kaltak, J Klimeš, G Kresse Physical Review B 94 (16), 165109, 2016	143	2016
Anisotropic magnetic couplings and structure-driven canted to collinear transitions in SrIrO by magnetically constrained noncollinear DFT P Liu, S Khmelevskyi, B Kim, M Marsman, D Li, XQ Chen, DD Sarma, ... Physical Review B 92 (5), 054428, 2015	96	2015
GW100: A Plane Wave Perspective for Small Molecules E Maggio, P Liu, MJ van Setten, G Kresse Journal of chemical theory and computation 13 (2), 635-648, 2017	91	2017
Beyond the quasiparticle approximation: Fully self-consistent GW calculations M Grumet, P Liu, M Kaltak, J Klimeš, G Kresse Physical Review B 98 (15), 155143, 2018	80	2018
Interstitial-boron solution strengthened WB X Cheng, W Zhang, XQ Chen, H Niu, P Liu, K Du, G Liu, D Li, HM Cheng, ... Applied Physics Letters 103 (17), 2013	78	2013
Thermal transport and phase transitions of zirconia by on-the-fly machine-learned interatomic potentials C Verdi, F Karsai, P Liu, R Jinnouchi, G Kresse npj Computational Materials 7 (1), 156, 2021	77	2021
Merging GW with DMFT and non-local correlations beyond JM Tomczak, P Liu, A Toschi, G Kresse, K Held The European Physical Journal Special Topics 226, 2565-2590, 2017	64	2017
Effects of dilute substitutional solutes on interstitial carbon in α-Fe: Interactions and associated carbon diffusion from first-principles calculations P Liu, W Xing, X Cheng, D Li, Y Li, XQ Chen Physical Review B 90 (2), 024103, 2014	61	2014
Relativistic +BSE study of the optical properties of Ruddlesden-Popper iridates P Liu, B Kim, XQ Chen, DD Sarma, G Kresse, C Franchini Physical Review Materials 2 (7), 075003, 2018	53	2018
Converged quasiparticle energies for transition metal oxide perovskites Z Ergönenc, B Kim, P Liu, G Kresse, C Franchini Physical Review Materials 2 (2), 024601, 2018	52	2018
Parametrization of LSDA+U for noncollinear magnetic configurations: Multipolar magnetism in UO SL Dudarev†, P Liu†, DA Andersson, CR Stanek, T Ozaki, C Franchini Physical Review Materials 3 (8), 083802, 2019	51	2019
Flatband λ-Ti₃O₅ towards extraordinary solar steam generation B Yang, Z Zhang, P Liu, X Fu, J Wang, Y Cao, R Tang, X Du, W Chen, S Li, ... Nature 622 (7983), 499-506, 2023	50	2023
Deciphering the phase transition-induced ultrahigh piezoresponse in (K,Na)NbO₃-based piezoceramics MH Zhang, C Shen, C Zhao, M Dai, FZ Yao, B Wu, J Ma, H Nan, D Wang, ... Nature Communications 13 (1), 3434, 2022	48	2022
Assessing model-dielectric-dependent hybrid functionals on the antiferromagnetic transition-metal monoxides MnO, FeO, CoO, and NiO P Liu, C Franchini, M Marsman, G Kresse Journal of Physics: Condensed Matter 32, 015502, 2019	47	2019
First-principles study on the electronic structure of PbCu(PO)O (x= 0, 1) J Lai, J Li, P Liu, Y Sun, XQ Chen Journal of Materials Science & Technology 171, 66-70, 2023	44	2023
Dimensionality-strain phase diagram of strontium iridates B Kim, P Liu, C Franchini Physical Review B 95 (11), 115111, 2017	44	2017
Lifshitz transition driven by spin fluctuations and spin-orbit renormalization in B Kim, P Liu, Z Ergönenc, A Toschi, S Khmelevskyi, C Franchini Physical Review B 94 (24), 241113, 2016	41	2016
Energetics of the coupled electronic–structural transition in the rare-earth nickelates A Hampel, P Liu, C Franchini, C Ederer npj Quantum Materials 4 (1), 5, 2019	40	2019
Accurate optical spectra through time-dependent density functional theory based on screening-dependent hybrid functionals A Tal, P Liu, G Kresse, A Pasquarello Phys. Rev. Research 2, 032019(R), 2020	34	2020

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