259 citations · 912 across the 19 of their papers we have counts for
19 papers
High-performance non-Fermi-liquid metallic thermoelectric materials
Zirui Dong, Yubo Zhang, Jun Luo +9
Searching for high-performance thermoelectric (TE) materials in the paradigm of narrow-bandgap semiconductors has lasted for nearly 70 years and is obviously hampered by a bottlene…
Critical role of magnetic moments on lattice dynamics in YBaCuO
Jinliang Ning, Christopher Lane, Yubo Zhang +6
The role of lattice dynamics in unconventional high-temperature superconductivity is still vigorously debated. Theoretical insights into this problem have long been prevented by th…
Prediction of protected band edge states and dielectric tunable quasiparticle and excitonic properties of monolayer MoSiN
Yabei Wu, Zhao Tang, Weiyi Xia +6
The electronic structure of two-dimensional (2D) materials are inherently prone to environmental perturbations, which may pose significant challenges to their applications in elect…
Remarkable band gap renormalization via dimensionality of the layered material C3B
Yabei Wu, Weiyi Xia, Yubo Zhang +3
Layer-dependent electronic and structural properties of emerging graphitic carbon boron compound C3B are investigated using both density functional theory and the GW approximation.…
First-Principles Calculation of Spin and Orbital Contributions to Magnetically Ordered Moments in SrIrO
Christopher Lane, Yubo Zhang, James W. Furness +4
We show how an accurate first-principles treatment of the canted-antiferromagnetic ground state of SrIrO, a prototypical correlated spin-orbit coupled material, can be…
Sensitivity of the electronic and magnetic structures of cuprate superconductors to density functional approximations
Kanun Pokharel, Christopher Lane, James W. Furness +7
We discuss the crystal, electronic, and magnetic structures of (LSCO) for and employing 13 density functional approximations, repr…
Exceptionally large anomalous Hall effect due to anticrossing of spin-split bands in the antiferromagnetic half-Heusler compound TbPtBi
Yanglin Zhu, Bahadur Singh, Yu Wang +9
We have investigated magnetotransport properties and the topological electronic structure of the half-Heusler compound TbPtBi. Our experiments reveal an exceptionally large anomalo…
Critical role of magnetic moments in heavy-fermion materials: revisiting mysteries of SmB
Ruiqi Zhang, Bahadur Singh, Christopher Lane +6
Heavy-fermion family exhibits fascinating and often puzzling properties due to the presence of open-shell ions and the complexity of the associated charge, orbital, and spin de…
Observation of a Room Temperature Two-dimensional Ferroelectric Metal
Mao Ye, Songbai Hu, Shanming Ke +11
Materials with reduced dimensions have been shown to host a wide variety of exotic properties and novel quantum states that often defy textbook wisdom1-5. Ferroelectric polarizatio…
Spinon Excitations in the Quasi-1D S = 1/2 Chain Cs4CuSb2Cl12
Thao T. Tran, Chris A. Pocs, Yubo Zhang +4
The spin-1/2 Heisenberg antiferromagnetic chain is ideal for realizing one of the simplest gapless quantum spin-liquids (QSLs), supporting a many-body ground state whose elementary…
A first-principles-based study of the thermodynamics of competing low-energy states in correlated materials: Example of cuprates
Robert S. Markiewicz, Yubo Zhang, Christopher Lane +2
We demonstrate how first-principles calculations of many competing low-energy states of a correlated material, here a cuprate, can be used to develop a thermodynamic model of Mott…
Symmetry-Breaking Polymorphous Descriptions for Complex Materials without Interelectronic U
Yubo Zhang, James Furnes, Ruiqi Zhang +3
Correlated materials with open-shell d- and f-ions having degenerate band edge states show a rich variety of interesting properties ranging from metal-insulator transition to uncon…
Landscape of competing stripe and magnetic phases in cuprates
Yubo Zhang, Christopher Lane, James W. Furness +4
Realistic modeling of competing phases in complex quantum materials has proven extremely challenging. For example, much of the existing density-functional-theory-based first-princi…
Antiferromagnetic Ground State of LaCuO: A Parameter-free Ab Initio Description
Christopher Lane, James W. Furness, Ioana Gianina Buda +5
We show how an accurate first-principles treatment of the antiferromagnetic (AFM) ground state of LaCuO can be obtained without invoking any free parameters such as the Hub…
Comparative first-principles studies of prototypical ferroelectric materials by LDA, GGA, and SCAN meta-GGA
Yubo Zhang, Jianwei Sun, John P. Perdew +1
Originating from a broken spatial inversion symmetry, ferroelectricity is a functionality of materials with an electric dipole that can be switched by external electric fields. Spo…
Identification of a monoclinic metallic state in VO2 from a modified first-principles approach
Yongcheng Liang, Ping Qin, Zhiyong Liang +2
Metal-insulator transition underlies many remarkable and technologically important phenomena in VO2. Even though its monoclinic structure had before been the reserve of the insulat…
Effects of biaxial strain on the improper multiferroicity in h-LuFeO3 films
Kishan Sinha, Yubo Zhang, Xuanyuan Jiang +11
Elastic strain is potentially an important approach in tuning the properties of the improperly multiferroic hexagonal ferrites, the details of which have however been elusive due t…
SCAN: An Efficient Density Functional Yielding Accurate Structures and Energies of Diversely-Bonded Materials
Jianwei Sun, Richard C. Remsing, Yubo Zhang +9
Kohn-Sham density functional theory (DFT) is a widely-used electronic structure theory for materials as well as molecules. DFT is needed especially for large systems, ab initio mol…
Comparative Study of Structural and Electronic Properties of Cu-based Multinary Semiconductors
Yubo Zhang, Xun Yuan, Xiudong Sun +3
We present a systematic and comparative study of the structural and electronic properties of Cu-based ternary and quaternary semiconductors using first-principles electronic struct…