Peitao Liu

发表

GW100: A Plane Wave Perspective for Small Molecules.

G. Kresse, E. Maggio, Peitao Liu, 2016, Journal of chemical theory and computation.

Electron and hole doping in the relativistic Mott insulator Sr2IrO4 : A first-principles study using band unfolding technique

G. Kresse, A. Continenza, D. Sarma, 2016, 1606.09112.

A new route to relativistic insulators: Lifshitz transition driven by spin fluctuations and spin-orbit renormalization in NaOsO$_3$

Peitao Liu, C. Franchini, S. Khmelevskyi, 2016, 1601.03310.

Dimensionality-strain phase diagram of strontium iridates

Peitao Liu, C. Franchini, Bongjae Kim, 2017, 1701.08942.

Osmates on the Verge of a Hund's-Mott Transition: The Different Fates of NaOsO_{3} and LiOsO_{3}.

Peitao Liu, C. Franchini, S. Khmelevskyi, 2019, Physical review letters.

Self‐Powered Water‐Splitting Devices by Core–Shell NiFe@N‐Graphite‐Based Zn–Air Batteries

D. Xue, Peitao Liu, John Wang, 2018 .

Cu and Co nanoparticle-Co-decorated N-doped graphene nanosheets: a high efficiency bifunctional electrocatalyst for rechargeable Zn–air batteries

Peitao Liu, Tongtong Wang, John Wang, 2019, Journal of Materials Chemistry A.

Interstitial-boron solution strengthened WB3+x

H. Niu, Peitao Liu, Hui‐Ming Cheng, 2013, 1309.2575.

Bifunctional Oxygen Electrocatalyst of Mesoporous Ni/NiO Nanosheets for Flexible Rechargeable Zn–Air Batteries

Peitao Liu, John Wang, S. Xi, 2020, Nano-micro letters.

Co and CeO2 co-decorated N-doping carbon nanofibers for rechargeable Zn–air batteries

Peitao Liu, D. Gao, Zhengmei Zhang, 2019, Nanotechnology.

Bifunctional porous Co-doped NiO nanoflowers electrocatalysts for rechargeable zinc-air batteries

Hong Zhang, Peitao Liu, Tongtong Wang, 2019, Applied Catalysis B: Environmental.

Bifunctional catalysts of CoNi nanoparticle-embedded nitrogen-doped carbon nanotubes for rechargeable Zn–air batteries

Peitao Liu, D. Gao, S. Peng, 2019, Nanotechnology.

P Dopants Triggered New Basal Plane Active Sites and Enlarged Interlayer Spacing in MoS2 Nanosheets toward Electrocatalytic Hydrogen Evolution

D. Xue, Peitao Liu, D. Gao, 2017 .

Enhanced hydrogen evolution catalysis in MoS2 nanosheets by incorporation of a metal phase

D. Xue, Peitao Liu, D. Gao, 2015 .

Enhanced Catalytic Activities of Metal-Phase-Assisted 1T@2H-MoSe2 Nanosheets for Hydrogen Evolution

Peitao Liu, Tongtong Wang, D. Gao, 2016 .

Deciphering the phase transition-induced ultrahigh piezoresponse in (K,Na)NbO3-based piezoceramics

J. Rödel, Peitao Liu, Dawei Wang, 2022, Nature Communications.

Kagome metal-organic frameworks as a platform for strongly correlated electrons

Peitao Liu, C. Franchini, R. Thomale, 2020, Journal of Physics: Materials.

Copper dopants improved the hydrogen evolution activity of earth-abundant cobalt pyrite catalysts by activating the electrocatalytically inert sulfur sites

J. Ding, D. Xue, Peitao Liu, 2017 .

Facile one-step synthesis of phosphorus-doped CoS 2 as efficient electrocatalyst for hydrogen evolution reaction

Peitao Liu, D. Gao, Yuchan Liu, 2018 .

First-Principles Study of the Structural, Electronic, Dynamical, and Mechanical Properties of Pd-Nb Binary Systems

Lei Wang, Peitao Liu, Mingfeng Liu, 2022, SSRN Electronic Journal.

α−β phase transition of zirconium predicted by on-the-fly machine-learned force field

G. Kresse, Peitao Liu, F. Karsai, 2020, Physical Review Materials.

N, P co-doping triggered phase transition of MoS2 with enlarged interlayer spacing for efficient hydrogen evolution

Peitao Liu, Ailing Feng, Xiaodong Li, 2022, New Journal of Chemistry.

Active basal plane catalytic activity and conductivity in Zn doped MoS2 nanosheets for efficient hydrogen evolution

Peitao Liu, D. Gao, Jingyi Zhu, 2018 .

Fe-based species anchored on N-doped carbon nanotubes as a bifunctional electrocatalyst for acidic/neutral/alkaline Zn–air batteries

Peitao Liu, D. Gao, Y. Xu, 2020, Nanotechnology.

Two-dimensional obstructed atomic insulators with fractional corner charge in the MA2Z4

Peitao Liu, H. Weng, Yi Jiang, 2022, Physical Review B.

Anisotropic linear and nonlinear charge-spin conversion in topological semimetal SrIrO3

Yan Sun, Peitao Liu, Shengbin Li, 2022, 2208.12499.

Microscopic Mechanism of Enhanced Catalytic Activity for Ammonia Synthesis in Y5M3 (M = Si/Ge) Electrides

Peitao Liu, Xing-Qiu Chen, Xingwu Chen, 2023, The Journal of Physical Chemistry C.

Dual‐Functional N Dopants in Edges and Basal Plane of MoS2 Nanosheets Toward Efficient and Durable Hydrogen Evolution

J. Ding, Peitao Liu, D. Gao, 2017 .

Optical and excitonic properties of transition metal oxide perovskites by the Bethe-Salpeter equation

G. Kresse, Peitao Liu, C. Franchini, 2021, Physical Review Materials.

Converged GW quasiparticle energies for transition metal oxide perovskites

G. Kresse, Peitao Liu, C. Franchini, 2017, 1711.00916.

Extra-electron induced covalent strengthening and generalization of intrinsic ductile-to-brittle criterion

Dianzhong Li, Yiyi Li, Weiwei Xing, 2012, Scientific Reports.

Energetics of the coupled electronic–structural transition in the rare-earth nickelates

Peitao Liu, C. Franchini, C. Ederer, 2018, npj Quantum Materials.

Assessing model-dielectric-dependent hybrid functionals on the antiferromagnetic transition-metal monoxides MnO, FeO, CoO, and NiO

G. Kresse, Peitao Liu, M. Marsman, 2019, Journal of physics. Condensed matter : an Institute of Physics journal.

Advanced First-Principle Modeling of Relativistic Ruddlesden—Popper Strontium Iridates

Peitao Liu, C. Franchini, 2021, Applied Sciences.

Strain-induced tuning of the electronic Coulomb interaction in 3d transition metal oxide perovskites

Peitao Liu, C. Franchini, Bongjae Kim, 2018, Physical Review B.

Nanoscale synthesis of ionic analogues of bilayer silicene with high carrier mobility

Peitao Liu, C. Franchini, I. Karateev, 2021 .

Atomically Thin B doped g-C3N4 Nanosheets: High-Temperature Ferromagnetism and calculated Half-Metallicity

D. Xue, Peitao Liu, D. Gao, 2016, Scientific Reports.

Thermal transport and phase transitions of zirconia by on-the-fly machine-learned interatomic potentials

G. Kresse, Peitao Liu, R. Jinnouchi, 2021, npj Computational Materials.

Segregation of Re at the γ/γ′ boundary of Ni-based single crystal superalloys revealed by first-principles calculations based Monte-Carlo simulations

Peitao Liu, Yun-tao Chen, Mingfeng Liu, 2022, Journal of Materials Science & Technology.

Effects of dilute substitutional solutes on interstitial carbon in α-Fe: Interactions and associated carbon diffusion from first-principles calculations

Peitao Liu, Yiyi Li, Dianzhong Li, 2014, 1407.2993.

Beyond the quasiparticle approximation: Fully self-consistent GW calculations

Georg Kresse, Merzuk Kaltak, Jivr'i Klimevs, 2018, Physical Review B.

Ab initio study of local structures during cooling of liquid Fe-C and Fe-Cr-C alloys

Peitao Liu, Yuxiang Chen, Dianzhong Li, 2022, Computational Materials Science.

Revealing the quasiparticle electronic and excitonic nature in cubic, tetragonal, and hexagonal phases of FAPbI3

Peitao Liu, C. Franchini, R. Ahmad, 2022, AIP Advances.

Tunable relativistic quasiparticle electronic and excitonic behavior of the FAPb(I1-xBrx)3 alloy.

Peitao Liu, C. Franchini, R. Ahmad, 2020, Physical chemistry chemical physics : PCCP.

Accurate optical spectra through time-dependent density functional theory based on screening-dependent hybrid functionals

G. Kresse, A. Pasquarello, Peitao Liu, 2020, 2002.02222.

Relativistic GW +BSE study of the optical properties of Ruddlesden-Popper iridates

Georg Kresse, Cesare Franchini, G. Kresse, 2018, Physical Review Materials.

Fast and Huge Anisotropic Diffusion of Cu （Ag） and Its Resistance on the Sn Self-diffusivity in Solid β-Sn

Peitao Liu, Yiyi Li, Dianzhong Li, 2016 .

Aberrant electronic and structural alterations in pressure tuned perovskite NaOsO3

H. Mao, Peitao Liu, C. Franchini, 2020, npj Quantum Materials.

Comparative ab initio study of the structural, electronic, magnetic, and dynamical properties of LiOsO3 and NaOsO3

G. Kresse, Peitao Liu, C. Franchini, 2020, Physical Review Materials.

Topological Defects Induced High-Spin Quartet State in Truxene-Based Molecular Graphenoids

Peitao Liu, Shiyong Wang, Canhua Liu, 2022, CCS Chemistry.

Self-Consistent $GW$ calculations for semiconductors and insulators

Georg Kresse, Merzuk Kaltak, J. Klimeš, 2018 .

Cubic scaling G W : Towards fast quasiparticle calculations

Georg Kresse, Merzuk Kaltak, Jivr'i Klimevs, 2016, 1607.02859.

Cubic and tetragonal perovskites from the random phase approximation

G. Kresse, Jian Wang, Peitao Liu, 2019, Physical Review Materials.

P dopants induced ferromagnetism in g-C3N4 nanosheets: Experiments and calculations

Peitao Liu, Tongtong Wang, D. Gao, 2017 .

Combining Machine Learning and Many-Body Calculations: Coverage-Dependent Adsorption of CO on Rh(111).

A. Singraber, G. Kresse, Peitao Liu, 2022, Physical review letters.

N-doped WS2 nanosheets: a high-performance electrocatalyst for the hydrogen evolution reaction

D. Xue, Peitao Liu, D. Gao, 2016 .

Phase-transfer induced room temperature ferromagnetic behavior in 1T@2H-MoSe2 nanosheets

J. Ding, D. Xue, Peitao Liu, 2017, Scientific Reports.

Flower-like N-doped MoS2 for photocatalytic degradation of RhB by visible light irradiation

Peitao Liu, D. Gao, Weichun Ye, 2016, Nanotechnology.

Re doping induced 2H-1T phase transformation and ferromagnetism in MoS2 nanosheets

J. Ding, Peitao Liu, D. Gao, 2018, Applied Physics Letters.

Parent structures of near-ambient nitrogen-doped lutetium hydride superconductor

Yan Sun, Peitao Liu, Xing-Qiu Chen, 2023, Physical Review B.

Anion vacancy-mediated ferromagnetism in atomic-thick Ni3N nanosheets

Peitao Liu, Tongtong Wang, S. Xi, 2017 .

Anisotropic linear and nonlinear charge-spin conversion in topological semimetal SrIrO3

Peitao Liu, Shengbin Li, Zengxing Lu, 2022, Physical Review B.

Quasiparticle and excitonic properties of monolayer SrTiO$_3$

Peitao Liu, C. Franchini, Lorenzo Varrassi, 2023, 2303.14830.

Experimental and Theoretical Study on Crown Ether-Appended-Fe(III) Porphyrin Complexes and Catalytic Oxidation Cyclohexene with O2

Peitao Liu, Xiaodong Li, Ailing Feng, 2023, Molecules.

Peitao Liu, D. Gao, K. Tao, 2015, Physical chemistry chemical physics : PCCP.

Interplay between multipolar spin interactions, Jahn-Teller effect, and electronic correlation in a Jeff=32 insulator

Peitao Liu, C. Franchini, B. Kim, 2021, 2102.10839.

Efficient visible light-induced degradation of rhodamine B by W(NxS1−x)2 nanoflowers

Peitao Liu, D. Gao, Weichun Ye, 2017, Scientific Reports.

A New Multi-Band Multi-Array Antenna Configuration With Scattering Suppression for Radiation Pattern Distortion Mitigation of Base Station

Peitao Liu, S. Liao, Feifei Jia, 2022, IEEE Transactions on Antennas and Propagation.

Low-Scattering Dipole Antenna Using Mushroom-Shaped Structure for Applications in Dual-Band Shared-Aperture Array

Litao Chen, Wanchen Yang, Peitao Liu, 2023, IEEE Antennas and Wireless Propagation Letters.

Anisotropic magnetic couplings and structure-driven canted to collinear transitions in Sr2IrO4 by magnetically constrained noncollinear DFT

G. Kresse, D. Sarma, Peitao Liu, 2015, 1503.06753.

Magnetic properties of bilayer Sr$_3$Ir$_2$O$_7$: role of epitaxial strain and oxygen vacancies

Peitao Liu, C. Franchini, Bongjae Kim, 2016, 1608.08467.

Hardness and fracture toughness models by symbolic regression

H. Niu, Peitao Liu, Jinbin Zhao, 2023, The European Physical Journal Plus.

Resistive switching effect of N-doped MoS2-PVP nanocomposites films for nonvolatile memory devices

Peitao Liu, Tongtong Wang, D. Gao, 2017 .

Comprehensive ab initio study of effects of alloying elements on generalized stacking fault energies of Ni and Ni3Al

Peitao Liu, Mingfeng Liu, Hui Ma, 2023, Physical Review Materials.

First-principles study on the electronic structure of Pb$_{10-x}$Cu$_x$(PO$_4$)$_6$O ($x$=0, 1)

Peitao Liu, Jiangxu Li, Yan Sun, 2023, 2307.16040.

Hardness and fracture toughness models by symbolic regression

H. Niu, Peitao Liu, Jinbin Zhao, 2023, The European Physical Journal Plus.

Two-dimensional obstructed atomic insulators with fractional corner charge in the MA2Z4

Peitao Liu, H. Weng, Shuaijun Zhang, 2022, Physical Review B.

Merging GW with DMFT and non-local correlations beyond

G. Kresse, K. Held, Peitao Liu, 2017, The European Physical Journal Special Topics.

Ferroelectrically switchable magnetic multistates in MnBi2Te4(Bi

Peitao Liu, A. Pan, Mingxing Chen, 2023, Physical Review B.

Symmetry breaking induced insulating electronic state in Pb$_{9}$Cu(PO$_4$)$_6$O

Peitao Liu, Jiantao Wang, Jiangxu Li, 2023, 2308.11766.

Comprehensive ab initio study of effects of alloying elements on generalized stacking fault energies of Ni and Ni$_3$Al

Peitao Liu, Yun Chen, Mingfeng Liu, 2023, 2303.16379.

Ab initio Molecular Dynamics Study of Local Atomic Structure Evolution of U–Zr Alloy Melts upon Solidification

Peitao Liu, Mingfeng Liu, Jiantao Wang, 2023, Acta Metallurgica Sinica (English Letters).