169 citations · 1.3k across the 33 of their papers we have counts for
33 papers
Hidden phonon-assisted charge density wave transition in BaFe2Al9 revealed by ultrafast optical spectroscopy
Lei Wang, Mingwei Ma, Jiangxu Li +10
The interplay between electronic and lattice degrees of freedom is fundamental to charge density wave (CDW) formation, yet the microscopic origin often remains elusive. Here, we in…
Symmetry breaking induced insulating electronic state in PbCu(PO)O
Jiaxi Liu, Tianye Yu, Jiangxu Li +5
The recent experimental claim of room-temperature ambient-pressure superconductivity in a Cu-doped lead-apatite (LK-99) has ignited substantial research interest in both experiment…
First-principles study on the electronic structure of PbCu(PO)O (=0, 1)
Junwen Lai, Jiangxu Li, Peitao Liu +2
Recently, Lee et al. reported the experimental discovery of room-temperature ambient-pressure superconductivity in a Cu-doped lead-apatite (LK-99) (arXiv:2307.12008, arXiv:2307.120…
Hardness and fracture toughness models by symbolic regression
Jinbin Zhao, Peitao Liu, Jiantao Wang +5
Superhard materials with good fracture toughness have found wide industrial applications, which necessitates the development of accurate hardness and fracture toughness models for…
Comprehensive ab initio study of effects of alloying elements on generalized stacking fault energies of Ni and NiAl
Heyu Zhu, Jiantao Wang, Yun Chen +5
Excellent high-temperature mechanical properties of Ni-based single crystal superalloys (NSCSs) are attributed to the yield strength anomaly of NiAl that is intimately relate…
Quasiparticle and excitonic properties of monolayer SrTiO
Lorenzo Varrassi, Peitao Liu, Cesare Franchini
Strontium titanate SrTiO is one of the most studied and paradigmatic transition metal oxides. Recently, a breakthrough has been achieved with the fabrication of freestanding Sr…
On parent structures of near-ambient nitrogen-doped lutetium hydride superconductor
Mingfeng Liu, Xiangyang Liu, Jiangxu Li +4
Recently, near-ambient superconductivity has been experimentally evidenced in a nitrogen-doped lutetium hydride by Dasenbrock-Gammon \emph{et al.} [Nature 615, 244 (2023)], which y…
Nitrogen-tailored quasiparticle energy gaps of polyynes
Kan Zhang, Jiling Li, Peitao Liu +2
Polyyne, a sp1-hybridized linear allotrope of carbon, has a tunable quasiparticle energy gap, which depends on the terminated chemical ending groups as well as the chain length. Pr…
Anisotropic linear and nonlinear charge-spin conversion in topological semimetal SrIrO3
Bin Lao, Peitao Liu, Xuan Zheng +11
Over the past decade, utilizing spin currents in the linear response of electric field to manipulate magnetization states via spin-orbit torques (SOTs) is one of the core concepts…
Combining Machine Learning and Many-Body Calculations: Coverage-Dependent Adsorption of CO on Rh(111)
Peitao Liu, Jiantao Wang, Noah Avargues +5
Adsorption of carbon monoxide (CO) on transition-metal surfaces is a prototypical process in surface sciences and catalysis. Despite its simplicity, it has posed great challenges t…
Two-dimensional Obstructed Atomic Insulators with Fractional Corner Charge in MAZ Family
Lei Wang, Yi Jiang, Jiaxi Liu +6
According to topological quantum chemistry, a class of electronic materials have been called obstructed atomic insulators (OAIs), in which a portion of valence electrons necessaril…
Thermal transport and phase transitions of zirconia by on-the-fly machine-learned interatomic potentials
Carla Verdi, Ferenc Karsai, Peitao Liu +2
Machine-learned interatomic potentials enable realistic finite temperature calculations of complex materials properties with first-principles accuracy. It is not yet clear, however…
Phase Transitions of Zirconia: Machine-Learned Force Fields Beyond Density Functional Theory
Peitao Liu, Carla Verdi, Ferenc Karsai +1
We present an approach to generate machine-learned force fields (MLFF) with beyond density functional theory (DFT) accuracy. Our approach combines on-the-fly active learning and $Δ…
Optical and excitonic properties of transition metal oxide perovskites by the Bethe-Salpeter equation
Lorenzo Varrassi, Peitao Liu, Zeynep Ergönenc Yavas +3
We present a systematic investigation of the role and importance of excitonic effects on the optical properties of transitions metal oxide perovskites. A representative set of four…
Interplay between multipolar spin interactions, Jahn-Teller effect and electronic correlation in a insulator
Dario Fiore Mosca, Leonid V. Pourovskii, Beom Hyun Kim +5
In this work we study the complex entanglement between spin interactions, electron correlation and Janh-Teller structural instabilities in the 5d spin-orb…
- phase transition of zirconium predicted by on-the-fly machine-learned force field
Peitao Liu, Carla Verdi, Ferenc Karsai +1
The accurate prediction of solid-solid structural phase transitions at finite temperature is a challenging task, since the dynamics is so slow that direct simulations of the phase…
Comparative ab initio study of the structural, electronic, magnetic, and dynamical properties of LiOsO and NaOsO
Peitao Liu, Jiangang He, Bongjae Kim +4
Despite similar chemical compositions, LiOsO and NaOsO exhibit remarkably distinct structural, electronic, magnetic, and spectroscopic properties. At low temperature, LiOsO…
Accurate optical spectra through time-dependent density functional theory based on screening-dependent hybrid functionals
Alexey Tal, Peitao Liu, Georg Kresse +1
We investigate optical absorption spectra obtained through time-dependent density functional theory (TD-DFT) based on nonempirical hybrid functionals that are designed to correctly…
Osmates on the verge of a Hund's-Mott transition: The different fates of NaOsO and LiOsO
Daniel Springer, Bongjae Kim, Peitao Liu +6
We clarify the origin of the strikingly different spectroscopic properties of the chemically similar compounds NaOsO and LiOsO. Our first-principle many-body analysis demon…
Assessing model-dielectric-dependent hybrid functionals on the antiferromagnetic transition-metal monoxides MnO, FeO, CoO, and NiO
Peitao Liu, Cesare Franchini, Martijn Marsman +1
Recently, two nonempirical hybrid functionals, dielectric-dependent range-separated hybrid functional based on the Coulomb-attenuating method (DD-RSH-CAM) and doubly screened hybri…
Beyond the quasiparticle approximation: Fully self-consistent calculations
Manuel Grumet, Peitao Liu, Merzuk Kaltak +2
We present quasiparticle (QP) energies from fully self-consistent (sc) calculations for a set of prototypical semiconductors and insulators within the framework of the pro…
Relativistic +BSE study of the optical properties of Ruddlesden-Popper iridates
Peitao Liu, Bongjae Kim, Xing-Qiu Chen +3
We study the optical properties of the Ruddlesden-Popper series of iridates SrIrO (=1, 2 and ) by solving the Bethe-Salpeter equation (BSE), where t…
Energetics of the coupled electronic-structural transition in the rare-earth nickelates
Alexander Hampel, Peitao Liu, Cesare Franchini +1
Rare-earth nickelates exhibit a metal-insulator transition accompanied by a structural distortion that breaks the symmetry between formerly equivalent Ni sites. The quantitative th…
Strain-induced tuning of the electronic Coulomb interaction in 3d transition metal oxide perovskites
Bongjae Kim, Peitao Liu, Jan M. Tomczak +1
Epitaxial strain offers an effective route to tune the physical parameters in transition metal oxides. So far, most studies have focused on the effects of strain on the bandwidths…