Showing 1–10 of 10 results for author: Sethi, G

Quantum Theory of Exciton Magnetic Moment: Interaction and Topological Effects

Authors: Gurjyot Sethi, Jiawei Ruan, Fang Zhang, Weichen Tang, Chen Hu, Mit Naik, Steven G. Louie

Abstract: Combining magnetometry with optical spectroscopy has uncovered novel quantum phenomena and is emerging as a platform for quantum information science. Yet, the theory of magnetic response of excitons, correlated electron-hole pairs in semiconductors, remains incomplete due to insufficient treatment of electron-hole interaction and topological effects. In biased bilayer graphene, for instance, theor… ▽ More Combining magnetometry with optical spectroscopy has uncovered novel quantum phenomena and is emerging as a platform for quantum information science. Yet, the theory of magnetic response of excitons, correlated electron-hole pairs in semiconductors, remains incomplete due to insufficient treatment of electron-hole interaction and topological effects. In biased bilayer graphene, for instance, theoretical predictions of valley g-factor for p-excitons deviate from experiment by nearly an order of magnitude. Here, we develop a quantum theory of exciton orbital magnetic moment that reveals several conceptually new terms absent in prior theories, including an unforeseen contribution from exciton band quantum geometry. Our ab initio calculations yield results in excellent agreement with measurements, establishing the importance of a full theory including interaction and topological effects for the magnetic response of excitons. △ Less

Submitted 19 September, 2025; v1 submitted 8 September, 2025; originally announced September 2025.

Ab initio study of exciton insulator phase: Emergent $\textit{p}$-wave spin textures from spontaneous excitonic condensation

Authors: Fang Zhang, Jiawei Ruan, Gurjyot Sethi, Chen Hu, Steven G. Louie

Abstract: An excitonic insulator$^{1,2}$ (EI) is a correlated many-body state of electron-hole pairs, potentially leading to high-temperature condensate and superfluidity$^{3-7}$. Despite ever-growing experiments suggesting possible EI states in various materials, direct proofs remain elusive and debated. Here we address the problem by introducing an ab initio methodology, enabling the parameter-free determ… ▽ More An excitonic insulator$^{1,2}$ (EI) is a correlated many-body state of electron-hole pairs, potentially leading to high-temperature condensate and superfluidity$^{3-7}$. Despite ever-growing experiments suggesting possible EI states in various materials, direct proofs remain elusive and debated. Here we address the problem by introducing an ab initio methodology, enabling the parameter-free determination of electron-hole pairing order parameter and single-particle excitations within a Bardeen-Cooper-Schrieffer (BCS)-type formalism. Our calculations on monolayer 1T'-MoS$_{2}$$^{8,9}$ reveals that it is an unconventional EI with a transition temperature ~900K, breaking spontaneously the crystal's inversion, rotation, and mirror symmetries, while maintaining odd parity and unitarity. We identify several telltale spectroscopic signatures emergent in this EI phase that distinguish it from the band insulator (BI) phase, exemplified with a giant $\textbf{k}$-dependent $\textit{p}$-wave spin texture. △ Less

Submitted 14 March, 2025; originally announced March 2025.

Comments: 20 pages, 4 figures

Graph Theorem for Chiral Exact Flat Bands at Charge Neutrality

Authors: Gurjyot Sethi, Bowen Xia, Dongwook Kim, Hang Liu, Xiaoyin Li, Feng Liu

Abstract: Chiral exact flat bands (FBs) at charge neutrality have attracted much recent interest, presenting an intriguing condensed-matter system to realize exact many-body phenomena, as specifically shown in "magic angle" twisted bilayer graphene for superconductivity and triangulene-based superatomic graphene for excitonic condensation. Yet, no generic physical model to realize such FBs has been develope… ▽ More Chiral exact flat bands (FBs) at charge neutrality have attracted much recent interest, presenting an intriguing condensed-matter system to realize exact many-body phenomena, as specifically shown in "magic angle" twisted bilayer graphene for superconductivity and triangulene-based superatomic graphene for excitonic condensation. Yet, no generic physical model to realize such FBs has been developed. Here we present a new mathematical theorem, called bipartite double cover (BDC) theorem, and prove that the BDC of line-graph (LG) lattices hosts at least two chiral exact FBs of opposite chirality, i.e., yin-yang FBs, centered-around/at charge neutrality (E = 0) akin to the "chiral limit" of twisted bilayer graphene. We illustrate this theorem by mapping it exactly onto tight-binding lattice models of the BDC of LGs of hexagonal lattice for strong topological and of triangular lattice for fragile topological FBs, respectively. Moreover, we use orbital design principle to realize such exotic yin-yang FBs in non-BDC lattices to instigate their real material discovery. This work not only enables the search for exact chiral FBs at zero energy beyond moiré heterostructures, but also opens the door to discovering quantum semiconductor features with FB-enabled strongly correlated carriers. △ Less

Submitted 19 December, 2023; originally announced December 2023.

Anomalous Bilayer Quantum Hall Effect

Authors: Gurjyot Sethi, D. N. Sheng, Feng Liu

Abstract: In parallel to the condensed-matter realization of quantum Hall (Chern insulators), quantum spin Hall (topological insulators), and fractional quantum Hall (fractional Chern insulators) effects, we propose that bilayer flat band (FB) lattices with one FB in each layer constitute solid-state analogues of bilayer quantum Hall (BQH) system, leading to anomalous BQH (ABQH) effect, without magnetic fie… ▽ More In parallel to the condensed-matter realization of quantum Hall (Chern insulators), quantum spin Hall (topological insulators), and fractional quantum Hall (fractional Chern insulators) effects, we propose that bilayer flat band (FB) lattices with one FB in each layer constitute solid-state analogues of bilayer quantum Hall (BQH) system, leading to anomalous BQH (ABQH) effect, without magnetic field. By exact diagonalization of a bilayer Kagome lattice Hamiltonian, as a prototypical example, we demonstrate the stabilization of excitonic condensate Halperin's (1,1,1) state at the total filling $v_T=1$ of the two Fbs. Furthermore, by tuning the inter-layer tunneling and distance between the Kagome layers at $v_T=2/3$, we show phase transitions among Halperin's (3,3,0), spin-singlet (1,1,2), and particle-hole conjugate of Laughlin's 1/3 states, as previously observed in BQH systems. Our work opens a new research direction in the field of FB physics by demonstrating bilayer FB materials as an attractive avenue for realizing exotic ABQH states including non-Abelian anyons. △ Less

Submitted 20 April, 2023; v1 submitted 8 November, 2022; originally announced November 2022.

Excitonic Condensate in Flat Valence and Conduction Bands of Opposite Chirality

Authors: Gurjyot Sethi, Martin Cuma, Feng Liu

Abstract: Excitonic Bose-Einstein condensation (EBEC) has drawn increasing attention recently with the emergence of 2D materials. A general criterion for EBEC, as expected in an excitonic insulator (EI) state, is to have negative exciton formation energies in a semiconductor. Here, using exact diagonalization of multi-exciton Hamiltonian modelled in a diatomic Kagome lattice, we demonstrate that the negativ… ▽ More Excitonic Bose-Einstein condensation (EBEC) has drawn increasing attention recently with the emergence of 2D materials. A general criterion for EBEC, as expected in an excitonic insulator (EI) state, is to have negative exciton formation energies in a semiconductor. Here, using exact diagonalization of multi-exciton Hamiltonian modelled in a diatomic Kagome lattice, we demonstrate that the negative exciton formation energies are only a prerequisite but insufficient condition for realizing an EI. By a comparative study between the cases of both a conduction and valence flat bands (FBs) versus that of a parabolic conduction band, we further show that the presence and increased FB contribution to exciton formation provide an attractive avenue to stabilize the EBEC, as confirmed by calculations and analyses of multi-exciton energies, wave functions and reduced density matrices. Our results warrant a similar many-exciton analysis for other known/new candidates of EIs, and demonstrate the FBs of opposite parity as a unique platform for studying exciton physics, paving the way to material realization of spinor BEC and spin-superfluidity. △ Less

Submitted 6 October, 2022; originally announced October 2022.

Orbital Design of Flat Bands in Non-Line-Graph Lattices via Line-Graph Wavefunctions

Authors: Hang Liu, Gurjyot Sethi, Sheng Meng, Feng Liu

Abstract: Line-graph (LG) lattices are known for having flat bands (FBs) from the destructive interference of Bloch wavefunctions encoded in pure lattice symmetry. Here, we develop a generic atomic/molecular orbital design principle for FBs in non-LG lattices. Based on linear-combination-of-atomic-orbital (LCAO) theory, we demonstrate that the underlying wavefunction symmetry of FBs in a LG lattice can be t… ▽ More Line-graph (LG) lattices are known for having flat bands (FBs) from the destructive interference of Bloch wavefunctions encoded in pure lattice symmetry. Here, we develop a generic atomic/molecular orbital design principle for FBs in non-LG lattices. Based on linear-combination-of-atomic-orbital (LCAO) theory, we demonstrate that the underlying wavefunction symmetry of FBs in a LG lattice can be transformed into the atomic/molecular orbital symmetry in a non-LG lattice. We illustrate such orbital-designed topological FBs in three 2D non-LG, square, trigonal, and hexagonal lattices, where the designed orbitals faithfully reproduce the corresponding lattice symmetries of checkerboard, Kagome, and diatomic-Kagome lattices, respectively. Interestingly, systematic design of FBs with a high Chern number is also achieved based on the same principle. Fundamentally our theory enriches the FB physics; practically it significantly expands the scope of FB materials, since most materials have multiple atomic/molecular orbitals at each lattice site, rather than a single s orbital mandated in graph theory and generic lattice models. △ Less

Submitted 7 February, 2022; v1 submitted 29 April, 2021; originally announced April 2021.

Comments: Accepted by Physical Review B

Journal ref: Physical Review B 105, 085128 (2022)

Flat-Bands-Enabled Triplet Excitonic Insulator in a Di-atomic Kagome Lattice

Authors: Gurjyot Sethi, Yinong Zhou, Linghan Zhu, Li Yang, Feng Liu

Abstract: The excitonic insulator (EI) state is a strongly correlated many-body ground state, arising from an instability in the band structure towards exciton formation. We show that the flat valence and conduction bands of a semiconducting diatomic Kagome lattice, as exemplified in a superatomic graphene lattice, can possibly conspire to enable an interesting triplet EI state, based on density functional… ▽ More The excitonic insulator (EI) state is a strongly correlated many-body ground state, arising from an instability in the band structure towards exciton formation. We show that the flat valence and conduction bands of a semiconducting diatomic Kagome lattice, as exemplified in a superatomic graphene lattice, can possibly conspire to enable an interesting triplet EI state, based on density functional theory (DFT) calculations combined with many-body GW and Bethe-Salpeter Equation(BSE). Our results indicate that massive carriers in flat bands with highly localized electron and hole wavefunctions significantly reduce the screening and enhance the exchange interaction, leading to an unusually large triplet exciton binding energy (~1.1 eV) exceeding the GW band gap by ~0.2 eV and a large singlet-triplet splitting of ~0.4 eV. Our findings enrich once again the intriguing physics of flat bands and extend the scope of EI materials. △ Less

Submitted 15 April, 2021; v1 submitted 17 February, 2021; originally announced February 2021.

Journal ref: Phys. Rev. Lett. 126, 196403 (2021)

Excited quantum Hall effect: enantiomorphic flat bands in a Yin-Yang Kagome lattice

Authors: Yinong Zhou, Gurjyot Sethi, Hang Liu, Zhengfei Wang, Feng Liu

Abstract: Quantum Hall effect (QHE) is one of the most fruitful research topics in condensed-matter physics. Ordinarily, the QHE manifests in a ground state with time-reversal symmetry broken by magnetization to carry a quantized chiral edge conductivity around a two-dimensional insulating bulk. We propose a theoretical concept and model of non-equilibrium excited-state QHE (EQHE) without intrinsic magnetiz… ▽ More Quantum Hall effect (QHE) is one of the most fruitful research topics in condensed-matter physics. Ordinarily, the QHE manifests in a ground state with time-reversal symmetry broken by magnetization to carry a quantized chiral edge conductivity around a two-dimensional insulating bulk. We propose a theoretical concept and model of non-equilibrium excited-state QHE (EQHE) without intrinsic magnetization. It arises from circularly polarized photoexcitation between two enantiomorphic flat bands of opposite chirality, each supporting originally a helical topological insulating state hosted in a Yin-Yang Kagome lattice. The chirality of its edge state can be reversed by the handedness of light, instead of the direction of magnetization as in the conventional quantum (anomalous) Hall effect, offering a simple switching mechanism for quantum devices. Implications and realization of EQHE in real materials are discussed. △ Less

Submitted 15 October, 2019; v1 submitted 10 August, 2019; originally announced August 2019.

Journal ref: Nanotechnology 33 415001 (2022)

Orbital design of topological insulators from two-dimensional semiconductors

Authors: Lei Gao, Jia-Tao Sun, Gurjyot Sethi, Yu-Yang Zhang, Shixuan Du, Feng Liu

Abstract: Two-dimensional (2D) materials have attracted much recent attention because they exhibit various distinct intrinsic properties/functionalities, which are, however, usually not interchangeable. Interestingly, here we propose a generic approach to convert 2D semiconductors, which are amply abundant, to 2D topological insulators (TIs), which are less available, via selective atomic adsorption and str… ▽ More Two-dimensional (2D) materials have attracted much recent attention because they exhibit various distinct intrinsic properties/functionalities, which are, however, usually not interchangeable. Interestingly, here we propose a generic approach to convert 2D semiconductors, which are amply abundant, to 2D topological insulators (TIs), which are less available, via selective atomic adsorption and strain engineering. The approach is underlined by an orbital design principle that involves introducing an extrinsic s-orbital state into the intrinsic sp-bands of a 2D semiconductor, so as to induce s-p band inversion for a TI phase, as demonstrated by tight-binding model analyses. Remarkably, based on first-principles calculations, we apply this approach to convert the semiconducting monolayer CuS and CuTe into a TI by adsorbing Na and K respectively with a proper s-level energy, and CuSe into a TI by adsorbing a mixture of Na and K with a tuned s-level energy or by adsorbing either Na or K on a strained CuSe with a tuned p-level valence band edge. Our findings open a new door to the discovery of TIs by a predictive materials design, beyond finding a preexisting 2D TI. △ Less

Submitted 27 April, 2019; v1 submitted 19 September, 2018; originally announced September 2018.

Journal ref: Nanoscale, 2019, 11, 22743 - 22747

Disordered systems on various time scales: a-Si3B3N7 and homogeneous sintering

Authors: J. C. Schon, A. Hannemann, G. Sethi, M. Jansen, P. Salamon, R. Frost, L. Kjeldgaard

Abstract: Modeling of materials systems for long times commonly requires the use of separation of time scale methods. We discuss this general approach and present two example systems, a-Si3B3N7 and the generation of homogeneous sinters. Modeling of materials systems for long times commonly requires the use of separation of time scale methods. We discuss this general approach and present two example systems, a-Si3B3N7 and the generation of homogeneous sinters. △ Less

Submitted 12 December, 2002; originally announced December 2002.

Comments: 22 pages, 7 figures

Journal ref: Proceedings of the DGK workshop on "Structure and kinetics of nucleation and crystallization in non-crystalline materials" (Jena, 2002)