arXiv subjects

Deping Guo

Publications and source records attributed to Deping Guo.

14 recordsLinked to original sources

arXiv2026

Orbital occupation selects structural dimensionality in binary transition-metal oxides

Orbital-lattice coupling in transition-metal oxides is usually discussed within a given bonding framework, where orbital occupation is intertwined with local coordination, strain, or symmetry breaking. Here, we show that orbital occupation can also select the bonding framework itself, thereby determining structural dimensionality. Using first-principles calculations, we identify CrO as a prototype in which the single active $3d\,e_g$ electron of high-spin Cr$^{2+}$ gives rise to two competing orbital-structure states. The $d_{x^2-y^2}$ occupation favors a three-dimensionally connected covalent phase, whereas the $d_{z^2}$ occupation stabilizes a weakly coupled layered phase. Constrained-occupation calculations show that increasing the $d_{z^2}$ filling continuously contracts the in-plane lattice while expanding the structure along the layer normal. The two phases exhibit distinct magnetic ground states and ferroelastic responses. Moreover, the layered phase is robust against exchange-correlation functional and on-site ($U$) variations, remains dynamically stable down to the monolayer limit, and has a low exfoliation energy of 46 meV/Angstrom^2. Extending the analysis across related $3d$ binary oxides reveals a filling-dependence relation between accessible orbital filling and the preference for 2D or 3D connected bonding motifs, providing a microscopic basis for exploring low-dimensional oxide materials.

cond-mat.mtrl-sci↗

arXiv2026

Cold source field-effect transistor with type-III band-aligned HfS$_2$/WTe$_2$ heterostructure

The cold source field-effect transistor (CSFET) is promising for reducing power dissipation in integrated circuits by engineering the density of states at the injecting source. Existing CSFET designs utilizing Dirac-source metals or p-Metal-n stacks are challenged by Schottky barriers at the metal-semiconductor interface. In this work, a 2D WTe$_2$/HfS$_2$ heterojunction with type-III band alignment is proposed to be an excellent design of cold source and CSFET. The architecture has a high band-to-band transport mechanism by removing the detrimental Schottky barrier issues. Importantly, the proposed CSFET has the same channel barrier modulation principle as conventional MOSFET to enable a high on-state current. Using first-principles-based quantum transport modeling, we predict a very high $I_{\rm on}$/$I_{\rm off}$ ratio at $\sim$ 10$^{10}$, a low subthreshold swing below the thermal limit for a wide range of gate voltages, reaching as small as 41.3 mV/dec, at low source-drain bias $V_{DS}=0.3$ $\rm V$. These findings establish a design principles for next-generation low-power nanoelectronic switches leveraging 2D van der Waals heterostructures.

cond-mat.mtrl-sci↗

arXiv2025

Electric-Field-Tunable Luttinger compensated antiferromagnetism in double CrCl2 chains

Luttinger compensated antiferromagnets (LcAFMs), combining spin polarization with vanishing net magnetization, offering distinct advantages for next-generation spintronic applications. Using first-principles calculations, we demonstrate that conventional antiferromagnetic CrCl2 double chains can be transformed into one-dimensional LcAFMs under an external electric field, exhibiting pronounced isotropic spin splitting. The magnitude of the splitting, as well as the band gap, can be effectively tuned by both in-plane and out-of-plane fields, thereby providing greater controllability than in two-dimensional counterparts. To further enhance the tunability, we design a nearly lattice-matched CrCl2/MoTe2 heterostructure and uncover that interfacial charge transfer generates a built-in electric field, inducing spin splitting comparable to that driven by external fields. These results establish interfacial engineering as a highly efficient route to realize and manipulate LcAFM states in low-dimensional magnets, expanding the design principles for spintronic functionalities at the nanoscale.

cond-mat.mtrl-sci↗

arXiv2025

Mechanically and electrically switchable triferroic altermagnet in a pentagonal FeO2 monolayer

Two-dimensional multiferroics promise low-power, multifunctional devices, yet the intrinsic coexistence and mutual control of three coupled ferroic orders in a single layer remains elusive. Here, we identify pentagonal monolayer FeO$_2$ as an intrinsic triferroic altermagnet where ferroelectric (FE), ferroelastic (FA), and altermagnetic (AM) orders coexist and are tightly coupled, accompanied by a competing antiferroelectric (AFE) phase using first-principles calculations. The sole presence of glide mirror $M_x$ symmetry in a FeO$_2$ sublayer, with the breaking of four-fold rotation $C_{4z}$ symmetry, induces in-plane vector ferroelectricity and twin-related ferroelastic strains. Both FE and AFE phases break combined parity - time symmetry and display sizable altermagnetic spin splitting with N\'eel temperatures over 200~K. Electric-field-induced rotation of the FE polarization reverses the sign of the spin splitting, while in-plane uniaxial strain triggers ferroelastic switching that simultaneously rotates the FE polarization vector by $90^\circ$ and reverses the AM state. These electric-field- and strain-mediated pathways interlink six distinct polarization states that can be selected purely by electric fields and/or mechanical strain. This work extends intrinsic triferroicity to pentagonal monolayers and outlines a symmetry-based route toward mechanically and electrically configurable altermagnetic spintronics.

cond-mat.mtrl-sci↗

arXiv2025

Kinetically accessible 1D magnetic chains of transition-metal chalcogenides and halides on van der Waals surfaces

One-dimensional (1D) chains offer unique opportunities for nanoelectronics and spintronics, yet their experimental realization remains challenging because 1D motifs are often thermodynamically disfavored relative to higher-dimensional phases. Here we present a high-throughput first-principles exploration of 1D single-atomic transition-metal chalcogenide and halide chains, screening 6,832 candidates constructed from binary combinations of 28 metals and 8 non-metals. To assess kinetic accessibility, we compare the formation energetics of 1D chains with competing two-dimensional polymorphs at the nucleation stage across relevant chemical-potential windows, using nucleation-stage thermodynamic selectivity as a proxy. This workflow identifies 183 kinetically accessible 1D chains. Interpretable machine-learning analysis reveals two simple stability descriptors as key drivers of 1D stabilization. The accessible chains exhibit diverse magnetic configurations with different magnetic characters. We further uncover their pronounced magnetoelastic couplings, exemplified by CrTe with giant magnetostriction reaching 5.93%. Finally, we show that selected metallic ferromagnetic chains retain robust edge magnetism on superconducting substrates, laying the groundwork for proximity-induced topological superconductivity and Majorana zero modes.

cond-mat.mtrl-sci↗

arXiv2025

Tunable altermagnetism via inter-chain engineering in parallelassembled atomic chains

Altermagnetism has recently drawn considerable attention in three- and twodimensional materials. Here, we extend this concept to quasi-one-dimensional (Q1D) monolayers assembled from single-atomic magnetic chains. Through systematically examining nine types of structures, two stacking orders, and intra-/inter-chain magnetic couplings, we identify four out of thirty promising structural prototypes for hosting altermagnetism, which yields 192 potential monolayer materials. We further confirm eight thermodynamically stable Q1D monolayers via high-throughput calculations. Using symmetry analysis and first-principles calculations, we find that the existence of altermagnetism is determined by the type of inter-chain magnetic coupling and predict three intrinsic altermagnets,$CrBr_3$,$VBr_3$,$MnBr_3$,due to their ferromagnetic inter-chain couplings and five extrinsic ones,$CrF_3$,$CrCl_3$,$CrI_3$,$FeCl_3$and $CoTe_3$, ascribed to their neglectable or antiferromagnetic inter-chain couplings. Moreover, the inter-chain magnetic coupling here is highly tunable by manipulating the inter-chain spacing, leading to experimentally feasible transitions between altermagnetic and nodal-line semiconducting states. In addition, applying external electric fields can further modulate the spin splitting. Our findings establish a highly tunable family of Q1D altermagnets, offering fundamental insights into the intricate relationship between geometry, electronic structure, and magnetism.These discoveries hold significant promises for experimental realization and future spintronic applications.

cond-mat.mtrl-sci↗

arXiv2024

High-Throughput Discovery of Kagome Materials in Transition Metal Oxide Monolayers

Kagome materials are known for hosting exotic quantum states, including quantum spin liquids, charge density waves, and unconventional superconductivity. The search for kagome monolayers is driven by their ability to exhibit neat and well-defined kagome bands near the Fermi level, which are more easily realized in the absence of interlayer interactions. However, this absence also destabilizes the monolayer forms of many bulk kagome materials, posing significant challenges to their discovery. In this work, we propose a strategy to address this challenge by utilizing oxygen vacancies in transition metal oxides within a "1+3" design framework. Through high-throughput computational screening of 349 candidate materials, we identified 12 thermodynamically stable kagome monolayers with diverse electronic and magnetic properties. These materials were classified into three categories based on their lattice geometry, symmetry, band gaps, and magnetic configurations. Detailed analysis of three representative monolayers revealed kagome band features near their Fermi levels, with orbital contributions varying between oxygen 2p and transition metal d states. This study demonstrates the feasibility of the "1+3" strategy, offering a promising approach to uncovering low-dimensional kagome materials and advancing the exploration of their quantum phenomena.

cond-mat.mes-hall↗

arXiv2024

Evidence of Ferroelectricity in an Antiferromagnetic Vanadium Trichloride Monolayer

A reduced dimensionality of multiferroic materials is highly desired for device miniaturization, but the coexistence of ferroelectricity and magnetism at the two-dimensional limit is yet to be conclusively demonstrated. Here, we used a NbSe2 substrate to break both the C3 rotational and inversion symmetries in monolayer VCl3 and thus introduced exceptional in-plane ferroelectricity into a two-dimensional magnet. Scanning tunneling spectroscopy directly visualized ferroelectric domains and manipulated their domain boundaries in monolayer VCl3, where coexisting antiferromagnetic order with canted magnetic moments was verified by vibrating sample magnetometer measurements. Our density functional theory calculations highlight the crucial role that highly directional interfacial Cl-Se interactions play in breaking the symmetries and thus in introducing in-plane ferroelectricity, which was further verified by examining an ML-VCl3/graphene sample. Our work demonstrates an approach to manipulate the ferroelectric states in monolayered magnets through van der Waals interfacial interactions.

cond-mat.mtrl-sci↗

arXiv2022

Fano Interference in a Single-Molecule Junction

Trends of miniaturized devices and quantum interference electronics lead to the long desire of Fano interference in single-molecule junctions, here, which is successfully demonstrated using the 2,7-di(4-pyridyl)-9,9'-spirobifluorene molecule with a long backbone group and a short side group. Experimentally, the two electrically coupled groups are found to contribute to two blurred degenerate points in the differential conductance mapping. This forms a characteristic non-centrosymmetric double-crossing feature, with distinct temperature response for each crossing. Theoretically, we describe the practical in-junction electron transmission using a new two-tunnelling-channel coupling model and obtain a working formula with a Fano term and a Breit-Wigner term. The formula is shown to provide a good fit for all the mapping data and their temperature dependence in three dimensions, identifying the Fano component. Our work thus forms a complete set of evidence of the Fano interference in a single-molecule junction induced by two-tunnelling-channel coupling transport. Density functional theory calculations are used to corroborate this new physics.

cond-mat.mes-hall↗

arXiv2022

Controllable dimensionality conversion between 1D and 2D CrCl3 magnetic nanostructures

The fabrication of one-dimensional (1D) magnetic systems on solid surfaces, although of high fundamental interest, has yet to be achieved for a crossover between two-dimensional (2D) magnetic layers and their associated 1D spin chain systems. In this study, we report the fabrication of 1D single-unit-cell-width CrCl3 atomic wires and their stacked few-wire arrays on the surface of a van der Waals (vdW) superconductor NbSe2. Scanning tunneling microscopy/spectroscopy and first-principles calculations jointly revealed that the single wire shows an antiferromagnetic large-bandgap semiconducting state in an unexplored structure different from the well-known 2D CrCl3 phase. Competition among the total energies and nanostructure-substrate interfacial interactions of these two phases result in the appearance of the 1D phase. This phase was transformable to the 2D phase either prior to or after the growth for in situ or ex situ manipulations, in which the electronic interactions at the vdW interface play a nontrivial role that could regulate the dimensionality conversion and structural transformation between the 1D-2D CrCl3 phases.

cond-mat.mtrl-sci↗

arXiv2022

Realization of one-dimensional electronic flat bands in an untwisted moire superlattice

Two-dimensional electronic flat bands and their induced correlated electronic interactions have been discovered, probed, and tuned in interlayer regions of hexagonally shaped van der Waals moire superlattices. Fabrication of anisotropic one-dimensional correlated bands by moire interference of 2D, however, remains a challenge. Here, we report an experimental discovery of 1D electronic flat bands near the Fermi level in an anisotropic rectangular moire superlattice composed of in situ grown, vdW stacked two-atomic-layer thick Bi(110) well-aligned on a SnSe(001) substrate. The epitaxial lattice mismatch between the aligned Bi and SnSe zigzag atomic chains causes strong three-dimensional anisotropic atomic relaxations with associated one-dimensional out-of- and in-plane strain distributions that are expressed in electronic bands of the Bi(110) layer, which are characterized jointly by scanning probe microscopy and density functional theory. At the regions of the strongest out-of-plane shear strain, a series of 1D flat bands near the Fermi level are experimentally observed and defined in our calculations. We establish that 1D flat bands can arise in moir\'e superlattices in absence of the relative layer twist, but solely through the lattice strain. We generalize the strategy of utilizing strain in lattice mismatched rectangular hetero-bilayers for engineering correlated anisotropic electronic bands.

cond-mat.mes-hall↗

arXiv2021

Weak Antilocalization Effect up to ~ 120 K in the van der Waals Crystal Fe5-xGeTe2 with Near Room Temperature Ferromagnetism

The weak antilocalization (WAL) effect is known as a quantum correction to the classical conductivity, which never appeared in two-dimensional magnets. In this work, we reported the observation of a WAL effect in the van der Waals ferromagnet Fe5-xGeTe2 with a Curie temperature Tc ~ 270 K, which can even reach as high as ~ 120 K. The WAL effect could be well described by the Hikami-Larkin-Nagaoka and Maekawa-Fukuyama theories in the presence of strong spin-orbit coupling (SOC). Moreover, A crossover from a peak to dip behavior around 60 K in both the magnetoresistance and magnetoconductance was observed, which could be ascribed to a rare example of temperature driven Lifshitz transition as indicated by the angle-resolved photoemission spectroscopy measurements and first principles calculations. The reflective magnetic circular dichroism measurements indicate a possible spin reorientation that kills the WAL effect above 120 K. Our findings present a rare example of WAL effect in two-dimensional ferromagnet and also a magnetotransport fingerprint of the strong SOC in Fe5-xGeTe2. The results would be instructive for understanding the interaction Hamiltonian for such high Tc itinerant ferromagnetism as well as be helpful for the design of next-generation room temperature spintronic or twistronic devices.

cond-mat.mtrl-sci↗

arXiv2021

Two-dimensional Dirac nodal-line semimetal protected by symmetry

Dirac nodal line semimetals (DNLSs) host relativistic quasiparticles in their one-dimensional (1D) Dirac nodal line (DNL) bands that are protected by certain crystalline symmetries. Their novel low-energy fermion quasiparticle excitations and transport properties invite studies of relativistic physics in the solid state where their linearly dispersing Dirac bands cross at continuous lines with four-fold degeneracy. In materials studied up to now, the four-fold degeneracy, however, has been vulnerable to suppression by the ubiquitous spin-orbit coupling (SOC). Despite the current effort to discover 3D DNLSs that are robust to SOC by theory, positive experimental evidence is yet to emerge. In 2D DNLSs, because of the decreased total density of states as compared with their 3D counterparts, it is anticipated that their physical properties would be dominated by the electronic states defined by the DNL. It has been even more challenging, however, to discover robust 2D DNLSs against SOC because of their lowered symmetry; no such materials have yet been predicted by theory. By combining molecular beam epitaxy growth, STM, nc-AFM characterisation, with DFT calculations and space group theory analysis, here we reveal a novel class of 2D crystalline DNLSs that host the exact symmetry that protects them against SOC. The discovered quantum material is a brick phase 3-AL Bi(110), whose symmetry protection and thermal stability are imparted by the compressive vdW epitaxial growth on black phosphorus substrates. The BP substrate templates the growth of 3-AL Bi(110) nano-islands in a non-symmorphic space group structure. This crystalline symmetry protects the DNL electronic phase against SOC independent of any orbital or elemental factors. We theoretically establish that this intrinsic symmetry imparts a general, robust protection of DNL in a series of isostructural 2D quantum materials.

cond-mat.mtrl-sci↗

arXiv2020

Symmetry guaranteed Dirac-line semimetals in two-dimensions against strong spin-orbit coupling

Several intriguing electronic phenomena and electric properties were discovered in three-dimensional Dirac nodal line semimetals (3D-DNLSM), which are, however, easy to be perturbed under strong spin-orbit coupling (SOC). While two-dimensional (2D) layers are an emerging material category with many advantages, 2D-DNLSM against SOC is yet to be uncovered. Here, we report a 2D-DNLSM in odd-atomic-layer Bi (the brick phase, another Bi allotrope), whose robustness against SOC is protected by the little co-group C_2v \times Z^T_2, the unique protecting symmetry we found in 2D.Specially, (4n+2) valence electrons fill the electronic bands in the brick phase, so that the Dirac nodal line with fourfold degeneracy locates across the Fermi level. There are almost no other low energy states close to the Fermi level; this allows to feasibly observe the neat DNLSM-induced phenomena in transport measurements without being affected by other bands. In contrast, Other VA-group elements also form the brick phases, but their DNL states are mixed with the extra states around the Fermi level. This unprecedented category of layered materials allows for exploring nearly isolated 2DDNL states in 2D.

cond-mat.mes-hall↗