Christopher Lane

Christopher Lane
Los Alamos National Laboratory | LANL · Theoretical Division

PhD

About

70
Publications
11,254
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652
Citations
Introduction
Modelling of electronic structure and spectroscopy of two-dimensional atomically thin films beyond graphene, nanosystems, heterostructures, high-Tc superconductors, topological insulators, and other novel materials. Theoretical methods including density functional theory, and techniques for going beyond the DFT framework to incorporate effects of strong electron correlations. Keywords: DFT, KKR(-CPA), Tight-binding, Many-Body Theory / Green's Function methods, QPGW, BSE, ARPES, STM, QPI, and Light Scattering.
Additional affiliations
November 2021 - present
Los Alamos National Laboratory
Position
  • Researcher
June 2020 - November 2021
Los Alamos National Laboratory
Position
  • Managing Director
May 2019 - June 2020
Los Alamos National Laboratory
Position
  • PostDoc Position
Education
August 2012 - May 2019
Northeastern University
Field of study
  • Physics
August 2008 - May 2012
Clarkson University
Field of study
  • Physics & Mathematics

Publications

Publications (70)
Article
The layered crystal structures of cuprates enable collective charge excitations fundamentally different from those of three-dimensionalmetals. Acoustic plasmons have been observed in electron-doped cuprates by resonant inelastic x-ray scattering (RIXS); in contrast, the characteristics of acoustic plasmons in hole-doped cuprates are under debate, d...
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In high-temperature (Tc) cuprate superconductors, many exotic phenomena are rooted in the enigmatic pseudogap state, which has been interpreted as consisting of preformed Cooper pairs or competing orders or a combination thereof. Observation of pseudogap phenomenologically in electron-doped Sr2IrO4—the 5d electron counterpart of the cuprates, has s...
Preprint
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We study the superconducting paring instabilities and gap functions for prototypical two-dimensional (2D) transition-metal dichalcogenides (TMDCs) WS$_{2}$, MoTe$_{2}$, and MoS$_{2}$ in the 2H phase under both hole and electron doping at $10$ K. Our first-principles quantum many-body Green's function approach allows us to treat the full $d$ and $p$...
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Charge order in kagome metals is of extensive current interest. Recently, a charge density wave was discovered in the magnetic binary kagome metal FeGe. In analogy to its predecessor, the non-magnetic $A$V$_3$Sb$_5$ ($A$=K, Cs, Rb), the in-plane ordering occurs at the $M$ point. In contrast, however, the system manifestly shows effects of substanti...
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We discuss the crystal, electronic, and magnetic structures of La2−xSrxCuO4 (LSCO) for x = 0.0 and x = 0.25 employing 13 density functional approximations, representing the local, semi-local, and hybrid exchange-correlation approximations within the Perdew–Schmidt hierarchy. The meta-generalized gradient approximation (meta-GGA) class of functional...
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The heavy-fermion system $\mathrm{UTe_2}$ is a candidate for spin-triplet superconductivity, which is of considerable interest to quantum engineering. Among the outstanding issues is the nature of the pairing state. A recent surprising discovery is the observation of a resonance in the spin excitation spectrum at an antiferromagnetic wavevector [C....
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Recent discovery of superconductivity in the doped infinite-layer nickelates has renewed interest in understanding the nature of high-temperature superconductivity more generally. The low-energy electronic structure of the parent compound NdNiO 2 , the role of electronic correlations in driving superconductivity, and the possible relationship betwe...
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Three-dimensional (3D) topological insulator (TI) has emerged as a unique state of quantum matter and generated enormous interests in condensed matter physics. The surfaces of a 3D TI consist of a massless Dirac cone, which is characterized by the Z 2 topological invariant. Introduction of magnetism on the surface of a TI is essential to realize th...
Preprint
Beyond the two-dimensional (2D) saddle-point Van Hove singularities (VHSs) with logarithmic divergences in the density of states (DOS), recent studies have identified higher-order VHSs with faster-than-logarithmic divergences that can amplify electron correlation effects. Here we show that the cuprate high-Tc superconductors harbor high-order VHSs...
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Recent experimental breakthrough in magnetic Weyl semimetals have inspired exploration on the novel effects of various magnetic structures in these materials. Here we focus on a domain wall structure which connects two uniform domains with different magnetization directions. We study the topological superconducting state in presence of an s-wave su...
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Two-dimensional (2D) Van Hove singularities (VHSs) associated with the saddle points or extrema of the energy dispersion usually show logarithmic divergences in the density of states (DOS). However, recent studies find that the VHSs originating from higher-order saddle-points have faster-than-logarithmic divergences, which can amplify electron corr...
Article
We predict that CeBi in the ferromagnetic state is a Weyl semimetal. Our calculations within density functional theory show the existence of two pairs of Weyl nodes on the momentum path (0,0,kz) at 15meV above and 100meV below the Fermi level. Two corresponding Fermi arcs are obtained on surfaces of mirror-symmetric (010)-oriented slabs at E=15meV...
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CeBi has an intricate magnetic phase diagram whose fully-polarized state has recently been suggested as a Weyl semimetal, though the role of $f$ states in promoting strong interactions has remained elusive. Here we focus on the less-studied, but also time-reversal symmetry-breaking ferrimagnetic phase of CeBi, where our density functional theory (D...
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XX'YZ equiatomic quaternary Heusler alloys (EQHA's) containing Cr, Al, and select Group IVB elements ($\textit{M}$ = Ti, Zr, Hf) and Group VB elements ($\textit{N}$ = V, Nb, Ta) were studied using state-of-the-art density functional theory to determine their effectiveness in spintronic applications. Each alloy is classified based on their spin-depe...
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Full-text available
Recent discovery of superconductivity in the doped infinite-layer nickelates has renewed interest in understanding the nature of high-temperature superconductivity more generally. The low-energy electronic structure of the parent compound NdNiO$_{2}$, the role of electronic correlations in driving superconductivity, and the possible relationship be...
Preprint
Full-text available
We report that CeBi in the ferromagnetic state is a Weyl semimetal. Our calculations within density functional theory show the existence of two pairs of Weyl nodes on the momentum path $(0, 0, k_z)$ at 15 meV above and 100 meV below the Fermi level. Two corresponding Fermi arcs are obtained on surfaces of mirror-symmetric (010)-oriented slabs at $E...
Article
We study the thickness dependence of the electronic, magnetic, and optical properties of a NiPS3 thin film, which is an antiferromagnetic charge-transfer insulator. Utilizing state-of-the-art advanced density functionals, we find the antiferromagnetic zigzag order, the band gap, and the main peaks in the dielectric tensor are all in good agreement...
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We report the electronic and magnetic properties of stoichiometric CeAuBi$_{2}$ single crystals. At ambient pressure, CeAuBi$_{2}$ orders antiferromagnetically below a N\'{e}el temperature ($T_{N}$) of 19 K. Neutron diffraction experiments revealed an antiferromagnetic propagation vector $\hat{\tau} = [0, 0, 1/2]$, which doubles the paramagnetic un...
Article
Bi-based cuprate superconductors are important materials for both fundamental research and applications. As in other cuprates, the superconducting phase in the Bi compounds lies close to an antiferromagnetic phase. Our density functional theory calculations based on the strongly-constrained-and-appropriately-normed exchange correlation functional i...
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Full-text available
Three-dimensional topological insulators (TIs) have emerged as a unique state of quantum matter and generated enormous interests in condensed matter physics. The surfaces of a three dimensional (3D) TI are composed of a massless Dirac cone, which is characterized by the Z2 topological invariant. Introduction of magnetism on the surface of TI is ess...
Preprint
Full-text available
The superconductivity of cuprates, which has been a mystery ever since its discovery decades ago, is created through doping electrons or holes into a Mott insulator. There, however, exists an inherent electron-hole asymmetry in cuprates. The layered crystal structures of cuprates enable collective charge excitations fundamentally different from tho...
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Full-text available
We report the electronic and magnetic properties of stoichiometric CeAuBi2 single crystals. At ambient pressure, CeAuBi2 orders antiferromagnetically below a Néel temperature (TN ) of 19 K. Neutron diffraction experiments revealed an antiferromagnetic propagation vector τ ^ = [ 0 , 0 , 1 ∕ 2 ] , which doubles the paramagnetic unit cell along th...
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Bismuth has recently attracted interest in connection with Na-ion battery anodes due to its high volumetric capacity. It reacts with Na to form Na$_3$Bi which is a prototypical Dirac semimetal with a nontrivial electronic structure. Density-functional-theory based first-principles calculations are playing a key role in understanding the fascinating...
Article
We present an exact treatment of layered many-body electronic systems in the presence of interlayer coupling within the Schwinger functional derivative approach on the Keldysh contour. Our transparent approach allows us to clarify the definition of interlayer coupling by showing the independent roles hybridization and interactions play in generatin...
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Full-text available
Bismuth has recently attracted interest in connection with Na-ion battery anodes due to its high volumetric capacity. It reacts with Na to form Na 3 Bi which is a prototypical Dirac semimetal with a nontrivial electronic structure. Density-functional-theory based first-principles calculations are playing a key role in understanding the fascinating...
Article
We present an ab initio study of the excitonic states of a prototypical high-temperature superconductor La2CuO4 and compare them to the isostructural single-layer nickelate La2NiO4. A key difference in the low-energy electronic structure leads to very different excitonic behavior. Excitons in La2CuO4 are delocalized and can freely move in the CuO2...
Preprint
Full-text available
We present an exact treatment of layered many-body electronic systems in the presence of interlayer coupling within the Schwinger functional derivative approach on the Keldysh contour. Our transparent approach allows us to clarify the definition of interlayer coupling by showing the independent roles hybridization and interactions play in generatin...
Preprint
Full-text available
In this work we have studied the crystal, electronic, and magnetic structure of $\mathrm{La_{2-x}Sr_{x}CuO_{4}}$ for $x=0.0$ and $x=0.25$ employing nine functionals, representing the local, semi-local, and hybrid density functional approximations on the first four rungs of Jacob's ladder. Our assessment finds that the meta-generailized gradient app...
Article
We show how an accurate first-principles treatment of the canted-anti-ferromagnetic ground state of Sr2IrO4, a prototypical 5d correlated spin-orbit coupled material, can be obtained without invoking any free parameters, such as the Hubbard U or tuning the spin-orbit coupling strength. Our theoretically predicted iridium magnetic moment of 0.250μB,...
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We show how an accurate first-principles treatment of the canted-antiferromagnetic ground state of Sr$_2$IrO$_4$, a prototypical $5d$ correlated spin-orbit coupled material, can be obtained without invoking any free parameters such as the Hubbard U or tuning the spin-orbit coupling strength. Our theoretically predicted iridium magnetic moment of 0....
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SmB6 is a mysterious compound that is electrically insulating but yet it exhibits quantum oscillations, which are a telltale signature of the metallic state. Adding to the enigma is the possibility that SmB6 is a topological Kondo insulator. Here, we report first-principles, parameter-free all-electron electronic-structure calculations on SmB6, whi...
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Full-text available
Bi-Sr-Ca-Cu-O superconductors are important materials for both fundamental research and applications. As in other cuprates, the superconducting phase in these Bi-compounds lies close to an antiferromagnetic phase. Density functional theory calculations based on the strongly-constrained-and-appropriately-normed (SCAN) exchange correlation functional...
Preprint
Full-text available
We study the thickness dependence of the electronic, magnetic, and optical properties of NiPS$_3$ thin film, an antiferromagnetic charge-transfer insulator. Utilizing state-of-the-art advanced density functionals, we find the antiferromagnetic zig-zag order, the band gap, and the main peaks in the dielectric tensor are all in good agreement with th...
Preprint
Full-text available
We present an $\textit{ab initio}$ study of the excitonic states of a prototypical high-temperature superconductor La$_2$CuO$_4$ and compare them to the isostructural single-layer nickelate La$_2$NiO$_4$. Key difference in the low-energy electronic structure leads to very different excitonic behavior. Excitons in La$_2$CuO$_4$ are delocalized and c...
Article
We discuss the interplay between magnetic and structural degrees of freedom in elemental Mn. The equilibrium volume is shown to be sensitive to magnetic interactions between the Mn atoms. While the standard generalized gradient approximation underestimates the equilibrium volume, a more accurate treatment of the effects of electronic localization a...
Article
Realistic description of competing phases in complex quantum materials has proven extremely challenging. For example, much of the existing density-functional-theory-based first-principles framework fails in the cuprate superconductors. Various many-body approaches involve generic model Hamiltonians and do not account for the interplay between the s...
Preprint
Full-text available
The pseudogap, d-wave superconductivity and electron-boson coupling are three intertwined key ingredients in the phase diagram of the cuprates. Sr$_2$IrO$_4$ is a 5d-electron counterpart of the cuprates in which both the pseudogap and a d-wave instability have been observed. Here, we report spectroscopic evidence for the presence of the third key p...
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Full-text available
We study the interplay between electronic correlations and hybridization in the low-energy electronic structure of CaMn$_2$Bi$_2$, a candidate hybridization-gap semiconductor. Utilizing state-of-the-art advanced density functionals we find both the antiferromagnetic N\'eel order and band gap in good agreement with the corresponding experimental val...
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Full-text available
The pseudogap, d-wave superconductivity and electron-boson coupling are three intertwined key ingredients in the phase diagram of the cuprates. Sr2IrO4 is a 5d-electron counterpart of the cuprates in which both the pseudogap and a d-wave instability have been observed. Here, we report spectroscopic evidence for the presence of the third key player...
Preprint
Full-text available
The discovery of topological insulator phase has ignited massive research interests in novel quantum materials. Topological insulators with superconductivity further invigorate the importance of materials providing the platform to study the interplay between these two unique states. However, the candidates of such materials are rare. Here, we repor...
Article
When 2D materials are vertically stacked, new physics emerges from interlayer orbital interactions and charge transfer modulated by the additional periodicity of interlayer atomic registry (moiré superlattice). Surprisingly, relatively little is known regarding the real-space distribution of the transferred charges within this framework. Here we pr...
Article
The spin-filter material CrVTiAl is a promising candidate for producing highly spin-polarized currents at room temperature in a nonmagnetic architecture. Thin films of compensated-ferrimagnetic CrVTiAl have been grown, and their electrical and magnetic properties have been studied. The resistivity shows two-channel semiconducting behavior with one...
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Full-text available
The spin-filter material CrVTiAl is a promising candidate for producing highly spin-polarized currents at room temperature in a nonmagnetic architecture. Thin films of compensated-ferrimagnetic CrVTiAl have been grown and their electrical and magnetic properties have been studied. The resistivity shows two-channel semiconducting behavior with one d...
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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 and pseudogap transitions in terms of magnetic short-range order. Mott physics is found in this picture to be driven by an unbinding of the antiphase domain walls, while...
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We discuss metallic 1T-MoS2 as an anode material for sodium-ion batteries (SIBs). In situ Raman is used to investigate the stability of metallic MoS2 during the charging and discharging processes. Parallel first-principles computations are used to gain insight into the experimental observations, including the measured conductivities and the high ca...
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Full-text available
We have investigated the interplay between magnetic and structural degrees of freedom in elemental Mn. The equilibrium volume is shown to depend critically on the magnetic interactions between the Mn atoms. While the standard generalized-gradient-approximation underestimates the equilibrium volume, a more accurate treatment of the effects of electr...
Article
The generation of chemical species from gases, noble metals and light interacting with localized surface plasmons represents a new paradigm for achieving low energy sustainable reaction pathways. Here, we demonstrate that the dissociation reaction of H2 meditated by the decay of localized surface plasmons of gold nanoparticles leads to the generati...
Article
2D heterostructures are more than a sum of the parent 2D materials, but are also a product of the interlayer coupling, which can induce new properties. In this paper we present a method to tune the interlayer coupling in Bi2Se3/MoS2 2D heterostructures by regulating the oxygen presence in the atmosphere, while applying laser or thermal energy. Our...
Article
The effects of chemical disorder on the electronic properties of the spin-filter material CrVTiAl are investigated experimentally and theoretically. Synchrotron X-ray diffraction experiments on bulk CrVTiAl and the associated Rietveld analysis indicate that the crystal structure consists primarily of a mixture of a partially ordered B2 phase, a ful...
Preprint
The effects of chemical disorder on the transport properties of the spin-filter material CrVTiAl are investigated experimentally and theoretically. Synchrotron X-ray diffraction experiments on bulk CrVTiAl and the associated Rietveld analysis indicate that the crystal structure consists primarily of a mixture of a partially ordered B2 phase, a full...
Preprint
Full-text available
2D heterostructures are more than a sum of the parent 2D materials, but are also a product of the interlayer coupling, which can induce new properties. In this paper we present a method to tune the interlayer coupling in Bi2Se3/MoS2 2D heterostructures by regulating the oxygen presence in the atmosphere, while applying laser or thermal energy. Our...
Article
We show how an accurate first-principles treatment of the antiferromagnetic ground state of La2CuO4 can be obtained without invoking any free parameters such as the Hubbard U. The magnitude and orientation of our theoretically predicted magnetic moment of 0.495μB on Cu sites along the (100) direction are in excellent accord with experimental result...
Preprint
Full-text available
Realistic modeling of competing phases in complex quantum materials has proven extremely challenging. For example, much of the existing density-functional-theory-based first-principles framework fails in the cuprate superconductors. Various many-body approaches involve generic model Hamiltonians and do not account for the couplings between spin, ch...
Preprint
Full-text available
We show how an accurate first-principles treatment of the antiferromagnetic (AFM) ground state of La$_2$CuO$_4$ can be obtained without invoking any free parameters such as the Hubbard $U$. The magnitude and orientation of our theoretically predicted magnetic moment of $0.495 \mu_{B}$ on Cu-sites along the (100) direction are in excellent accord wi...
Article
Full-text available
A first-principles density-functional description of the electronic structures of the high-Tc cuprates has remained a long-standing problem since their discovery in 1986, with calculations failing to capture either the insulating (magnetic) state of the pristine compound or the transition from the insulating to metallic state with doping. Here, by...
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Full-text available
We discuss a short-range order mechanism for understanding pseudogap physics of cuprates in which the competition between a variety of magnetic orders frustrates the development of the long-range order. We show in particular that the competition between the effects of Van Hove singularity nesting and conventional Fermi surface nesting leads to a ma...
Article
Heterostructures of graphite/MoS2 display a wide range of lattice registry due to rotational alignment and/or lattice mismatch. Using high resolution scanning tunneling microscopy and spectroscopy (STM/STS) we investigated electronic properties of these heterostructures and observed changes in the bandgap as a function of the twist angle between th...