arXiv subjects

Guoying Gao

Publications and source records attributed to Guoying Gao.

At least 19 recordsLinked to original sources

arXiv2026

Anomalous Transverse Response and Multi-Field Ferrialtermagnetic-Ferroelectric Valve with CrSb Flakes

Altermagnets combine the zero-stray-field of antiferromagnets with the spin polarization of ferromagnets, showing great potential for spintronic applications. Here, we propose ferrialtermagnetism as a distinct subclass of altermagnetic family, where symmetry-inequivalent altermagnetic sublattices possess nonidentical Neel vectors, preventing mutual cancellation of alternating spin splitting and conferring intrinsic robustness against perturbations. This concept is realized in the three-atomic-layer CrSb (110) flakes, which exhibits spin splitting of 344 meV, moderate uniaxial magnetic anisotropy, and high Neel temperature of 657 K. The magneto-optical Kerr and the anomalous Hall effects are observed. Integrating this ferrialtermagnetic CrSb with ferroelectric Sc2CO2 and Cu spacer, we design an ferrialtermagnetic-ferroelectric valve. This device displays equilibrium tunneling magnetoresistance and electroresistance of ~10^3%, and non-equilibrium magnitudes under bias, thermal, or light field reaches ~10^4% with high spin filtering of 90%. The negative differential resistance and photogalvanic effects, and photocurrent extinction ratio of 283.8 are achieved. These findings establish ferrialtermagnetism as a fertile platform for multi-field-controlled, ultracompact, and self-powered spintronics and electronics.

cond-mat.mtrl-sci↗

arXiv2026

Fully compensated ferrimagnetic triferroics and multistate transport in hidden-phase wurtzite MnSe monolayer

Fully compensated ferrimagnets (fFIMs) have attracted interest due to their compensated moments and nonrelativistic spin splitting across the Brillouin zone. Known fFIMs, however, are mostly restricted to complex three-dimensional (3D) systems or require external fields in two-dimensional (2D) heterostructures, leaving intrinsic fFIM monolayers unexplored. We identify a hidden-phase MnSe monolayer, derived from the (001) planes of wurtzite, as an intrinsic fFIM featuring inequivalent sublattices not linked by any symmetry. It is a unipolar magnetic semiconductor (UMS) with perpendicular magnetic anisotropy (528.60 * 10^-3 eV per unit cell) and simultaneously exhibits ferroelectricity (polarization 4.63 * 10^-10 C/m) and ferroelasticity (signal 61%), with barriers of 7.6 * 10^-3 and 0.10 eV/f.u., respectively, establishing a single-phase triferroic system. The ground fFIM UMS characteristics are robust against strain up to 3%. The In2Se3/MnSe heterostructure enables nonvolatile electrical control between semiconducting and metallic states. Constructed tunnel junctions exhibit giant tunneling magnetoresistance (2.98 * 10^5%), electroresistance (6.97 * 10^14%), elastoresistance (7.95 * 10^4%), and near-perfect spin filtering (~100%). Collectively, this spontaneous 2D fFIM with coexisting triferroic orders provides a promising platform for ultrahigh-density, low-power, and miniaturized memory devices.

physics.app-ph↗

arXiv2026

All-Altermagnetic Tunnel Junction of RuO2/NiF2/RuO2

Emerging altermagnets with zero net magnetic moment and moment-dependent spin splitting offer a promising avenue for antiferromagnetic spintronic devices, yet their integration into magnetic tunnel junctions has been hindered by reliance on ferromagnetic electrodes (introducing stray fields) or by limited functionality (non-tunable magnetoresistance without spin filtering). Here, we propose an all-altermagnetic tunnel junction (AAMTJ) paradigm composed exclusively of altermagnets, exemplified by experimentally feasible RuO2/NiF2/RuO2. By introducing an altermagnetic NiF2 barrier, the achieved tunneling magnetoresistances of 11,704%, 2,496% and 1,892% for RuO2/NiF2/RuO2 are much higher than that of 221% for RuO2/TiO2/RuO2 with a nonmagnetic TiO2 barrier. High spin filtering efficiencies of ~90% are also obtained. This architecture unlocks multistate high magnetoresistance and spin filtering via magnetization control of the electrodes and barrier, stemming from their synergistic and antagonistic alignments of momentum-dependent altermagnetic spin-splitting. Importantly, high tunneling magnetoresistances are still achieved in the AAMTJ with TiO2 spacer of RuO2/TiO2/NiF2/TiO2/RuO2. Our AAMTJ inherently exhibits low consumption and zero stray field, with nonrelativistic spin splitting and vanishing magnetic moment, combining the advantages of both ferromagnetic and antiferromagnetic tunnel junctions. This AAMTJ paradigm opens an interesting avenue within the area of high-performance altermagnet-based tunnel junctions.

cond-mat.mtrl-sci↗

arXiv2025

When Energy and Information Revolutions Meet 2D Janus

The depletion of energy sources, worsening environmental issues, and the quantum limitations of integrated circuits for information storage in the post-Moore era, are pressing global concerns. Fortunately, two-dimensional (2D) Janus materials, possessing broken spatial symmetry, with emerging pressure-dependent and non-linear optical response, piezoelectricity, valley polarization, Rashba spin splitting and more, have established a substantial platform for exploring and applying modifiable physical, chemical and biological properties in material science and offered a promising solution for these energy and information issues. To furnish researchers with a comprehensive repository of 2D Janus family, this review systematically summarizes their theoretical predictions, experimental preparations, and modulation strategies. It also retrospectively outlines the recent advances in modifiable properties, applications, and inherent mechanisms in optics, catalysis, piezoelectricity, electrochemistry, thermoelectricity, magnetism, and electronics, with a focus on experimentally realized hexagonal and trigonal Janus structures. Additionally, their current research state is summarized, and potential opportunities and challenges that may arise are highlighted. Overall, this review aims to serve as a valuable resource for designing, fabricating, regulating, and applying 2D Janus systems, both theoretically and experimentally. This review will strongly promote the advanced academic investigations and industrial applications of 2D Janus materials in energy and information fields.

physics.app-ph↗

arXiv2025

Dimension- and Facet-Dependent Altermagnetic Biferroics and Ferromagnetic Biferroics and Triferroics in CrSb

Altermagnets have recently garnered significant interest due to their vanishing net magnetic moment and non-relativistic momentum-dependent spin splitting. However, altermagnetic (AM) multiferroics especially triferroics remain scarce. We investigate the experimentally synthesized non-van der Waals CrSb as a model system to explore the effects of dimensionality and facet orientation on its ferroic properties. NiAs, MnP, wurtzite (WZ), zincblende (ZB), and rocksalt (RS) phases are considered. Using first-principles calculations, we predict the altermagnetism of CrSb in MnP phase which has comparable stability with experimental NiAs phase. Both NiAs- and MnP-phase (110) facets exhibit AM-ferroelastic (FC) biferroics, while the WZ-phase bulk and (001) facets host ferromagnetic (FM) or AM-ferroelectric (FE) biferroics. Notably, the WZ-phase (110) facets are identified as FM/AM-FE-FC triferroics, with moderate energy barriers of 0.129 and 0.363 eV atom-1 for FE and FC switching, respectively. Both FE and FC switching can reverse the AM spin splitting in antiferromagnetic (AFM) configurations while preserving the high spin polarization in FM states. The magnetic anisotropy is highly tunable, exhibiting either uniaxial or in-plane behavior depending on the phase, dimension, and facet. This work establishes a framework for designing AM multiferroics through polymorphic, dimensional, and facet engineering, offering promising avenues for multifunctional spintronic applications.

cond-mat.mtrl-sci↗

arXiv2025

Lithium and Vanadium Intercalation into Bilayer V2Se2O: Ferrimagnetic-Ferroelastic Multiferroics and Anomalous and Spin Transport

Spin splitting in emerging altermagnets is non-relativistic and momentum-dependent, yet energy-independent, and localized in momentum space, posing challenges for practical applications. Here, we propose an intercalation-driven paradigm for altermagnets to attain ameliorative electronic structures, multiferroic characteristics, and anomalous and spin transport functionalities. As a representative system, we investigate electrochemistry- and self-intercalated V2Se2O bilayers, building on the recently reported room-temperature K- and Rb-intercalated V2Se2O family [Nat. Phys. 2025, 21, 754; Nat. Phys. 2025, 21, 760], utilizing density functional theory, Wannier function analyses, Monte Carlo simulations, and non-equilibrium Green function methods. Intercalation induces room-temperature intralayer ferrimagnetic and interlayer ferromagnetic order (358 K for Li-intercalation and 773 K for V-intercalation), ferroelasticity (~1 % signal intensity), in-plane uniaxial magnetic anisotropy, and metallization, while also modifying the anomalous Hall effect. Notably, Li- and V-intercalated V2Se2O bilayers exhibit enhanced spin splitting and half-metallic behavior, respectively, yielding near-perfect spin filtering efficiency. Intercalation substantially enhances spin transport in V2Se2O-based devices, enabling giant magnetoresistance (877 %), ultra-high thermal tunneling magnetoresistance (~12000 %), and observable spin Seebeck and temperature negative differential resistance effects. This intercalation-driven paradigm expands altermagnetic functionalities through multifunctional integration, offering promising avenues for advanced, miniaturized, room-temperature exploitation of anomalous, electron, and spin transport properties.

cond-mat.mtrl-sci↗

arXiv2025

Above room temperature multiferroic tunnel junction with the altermagnetic metal CrSb

Altermagnets with nonrelativistic momentum-dependent spin splitting and compensated net magnetic moments have recently garnered significant interest in spintronics, particularly as pinning layers in magnetic tunnel junctions (MTJs). However, room temperature (RT) altermagnet-based MTJs with tunable tunneling magnetoresistance (TMR) or electroresistance (TER) modulated by multiferroicity remain largely unexplored. Here, we propose an experimentally fabricable above-RT multiferroic MTJ, comprising an altermagnetic metal, ferroelectric barrier, and ferromagnetic metal-epitomized by a CrSb/In2Se3/Fe3GaTe2 heterostructure. Our calculations with first-principles and nonequilibrium Green function method indicate that the architecture enables magnetically switchable TER, electrically tunable TMR, and dual-mode controllable spin filtering. To disentangle the roles of ferroelectricity and the tunnel barrier, nonferroelectric Sb2Se3 and a vacuum gap are exploited as control cases. Remarkably, the system achieves TMR up to 2308%, TER of 707%, and near-perfect spin filtering efficiency. Both TMR and TER are considerable for CrSb/In2Se3/Fe3GaTe2 with either Cr or Sb interface. The transport performance is robust under bias voltage. These findings demonstrate the above-RT multiferroic altermagnet-based MTJs and highlight their exciting potential as a versatile platform for next-generation spin dynamics, magnetic sensing, and quantum logic nanodevices.

cond-mat.mtrl-sci↗

arXiv2025

Observation of a $Pbca$ phase and robust metallicity in $\rm{RuO_2}$ under pressure

$\rm{RuO_2}$ stands as a quintessential rutile-type compound under ambient conditions, with its structural exploration under pressure bearing significant implications for both phase transition investigations and Earth science. Nonetheless, the precise phase transition sequence remains a debate. In this study, we disclose the emergence of the $Pbca$ phase alongside the enduring metallic character of $\rm{RuO_2}$ under megabar pressure. Employing state-of-the-art synchrotron X-ray diffraction, our observations delineate a phase transition trajectory progressing through rutile, $\rm{CaCl_2}$, and ultimately $Pbca$ phases. Notably, the $Pbca$ phase manifests immediately just after the rutile-$\rm{CaCl_2}$ transition, confining a narrow pressure regime for the pure $\rm{CaCl_2}$-type phase. Within the pressure range of 15.5 to 35.0 GPa, a coexistence of the $\rm{CaCl_2}$-type and $Pbca$ phases is observed, transforming to a sole presence of the $Pbca$ phase beyond 35.0 GPa. Electrical transport measurements conducted on both single crystal and powder samples confirm the enduring metallic conductivity of $\rm{RuO_2}$, persisting up to at least $\sim$120 GPa, albeit exhibiting a diminished conductivity at ultrahigh pressures due to a reduction in electronic density of states at the Fermi level. This study furnishes compelling evidence for the presence of the $Pbca$ phase across a broad pressure range, diverging from the previously widely acknowledged $Pa\bar{3}$ phase, thereby offering crucial insights into phase transition phenomena in other metal dioxides and advancing our comprehension of electronic behaviors within 4d and 5d electron systems.

cond-mat.mtrl-sci↗

arXiv2022

Superconducting LaP2H2 with graphenelike phosphorus layers

Novel structural building blocks in compounds could induce interesting physical and chemical properties. Although phosphorus tends to form very different motifs, the existence of lone pair electrons has always prevented the formation of graphenelike structures. Here, the application of first-principles swarm structural calculations has allowed us to predict the stability of pressure-induced hexagonal LaP2H2 containing graphenelike phosphorus, which derives from the trigonal bipyramid configuration of P atoms regulated by symmetric hydrogen bonds. LaP2 in LaP2H2 has the same configuration as MgB2, and P and H atoms form a three-dimensional framework as H3S. Interestingly, LaP2H2 shows a superconductivity dominated by the graphenelike phosphorus layer and its coupling with La atoms. On the other hand, LaP2H2 is not only superconducting at a lower pressure than the H-rich LaPH6, but it also shows a superconducting transition temperature three times higher. Our work provides an example which extends the landscape of conventional superconductors at lower pressures.

cond-mat.supr-con↗

arXiv2021

Superconductivity in graphite-diamond hybrid

Search for new high-temperature superconductors and insight into their superconducting mechanism are of fundamental importance in condensed matter physics. The discovery of near-room temperature superconductivity at more than a million atmospheres ushers in a new era for superconductors. However, the critical task of identifying materials with comparable superconductivity at near or ambient pressure remains. Carbon materials can always lead to intriguing surprises due to their structural diversity and electronic adjustability. Insulating diamond upon doping or external stimuli has achieved superconducting state. Thus, it still has a great opportunity to find superconducting ones with higher transition temperature (Tc). Here, we report an intrinsic superconducting graphite-diamond hybrid through first-principles calculations, whose atomic-resolution structural characteristics have been experimentally determined recently. The predicted Tc is approximated at 39 K at ambient pressure, and strain energizing can further boost Tc to 42 K. The strong electron-phonon coupling associated with the out-of-plane vibration of carbon atoms at the junction plays a dominant role in the superconducting transition. Our work demonstrates the great potential of such carbon materials as high-Tc superconductors, which will definitely attract extensive research.

cond-mat.mtrl-sci↗

arXiv2021

Spin-flip-driven giant magneto-transport in A-type antiferromagnet NaCrTe2

For anisotropic magneto-resistance (AMR) effect, its value synergistically depends on the magnitudes of magneto-resistance (MR) and magneto-crystalline anisotropy energy (MAE) simultaneously. In a magnetic material, the concurrence of gigantic AMR and MR signals is rather difficult due to weak spin-lattice coupling and small MAE. Here we report the considerable magneto-transport effect in layered A-type antiferromagnetic (AFM) NaCrTe2 by realigning the spin configurations. By applying H, the antiparallel spins of adjacent layers are flipped to ferromagnetic (FM) coupling either Ising-type along c-axis or XY-type within ab-plane. Theoretical calculations reveal that the energy bandgap narrows from 0.39 eV to 0.11 eV, accompanying a transition from semiconductor (high-R state) and half-semiconductor (low-R state), respectively. Thus, gigantic negative MR ratio of -90% is obtained at 10 K. More importantly, the decrement of R along H//c is far quicker than that of H//ab because the MAE of Ising-FM state is 1017 μeV/Cr3+ lower than that of XY-FM. The distinct trends result in the AMR ratio of 732% at 10 K, which is the record value to our best knowledge. These findings unravel the intrinsic origin of magneto in NaCrTe2 and will stimulate us to exploring the H-sensitive transport property in more AFM materials.

cond-mat.mtrl-sci↗

arXiv2021

Formation of copper boride on Cu(111)

Boron forms compounds with nearly all metals, with notable exception of copper and other group IB and IIB elements. Here, we report an unexpected discovery of ordered copper boride grown epitaxially on Cu(111) under ultrahigh vacuum. Scanning tunneling microscopy experiments combined with ab initio evolutionary structure prediction reveal a remarkably complex structure of 2D-Cu8B14. Strong intra-layer p-d hybridization and a large amount of charge transfer between Cu and B atoms are the key factors for the emergence of copper boride. This makes the discovered material unique and opens up the possibility of synthesizing ordered low-dimensional structures in similar immiscible systems.

cond-mat.mtrl-sci↗

arXiv2021

Prediction of high-Tc superconductivity in ternary lanthanum borohydrides

The study of superconductivity in compressed hydrides is of great interest due to measurements of high critical temperatures (Tc) in the vicinity of room temperature, beginning with the observations of LaH10 at 170-190 GPa. However, the pressures required for synthesis of these high Tc superconducting hydrides currently remain extremely high. Here we show the investigation of crystal structures and superconductivity in the La-B-H system under pressure with particle-swarm intelligence structure searches methods in combination with first-principles calculations. Structures with six stoichiometries, LaBH, LaBH3, LaBH4, LaBH6, LaBH7 and LaBH8, were predicted to become stable under pressure. Remarkably, the hydrogen atoms in LaBH8 were found to bond with B atoms in a manner that is similar to that in H3S. Lattice dynamics calculations indicate that LaBH7 and LaBH8 become dynamically stable at pressures as low as 109.2 and 48.3 GPa, respectively. Moreover, the two phases were predicted to be superconducting with a critical temperature (Tc) of 93 K and 156 K at 110 GPa and 55 GPa, respectively. Our results provide guidance for future experiments targeting new hydride superconductors with both low synthesis pressures and high Tc.

cond-mat.mtrl-sci↗

arXiv2021

Discovery of carbon-based strongest and hardest amorphous material

Carbon is likely the most fascinating element of the periodic table because of the diversity of its allotropes stemming from its variable (sp, sp2, and sp3) bonding motifs. Exploration of new forms of carbon has been an eternal theme of contemporary scientific research. Here we report on novel amorphous carbon phases containing high fraction of sp3 bonded atoms recovered after compressing fullerene C60 to previously unexplored high pressure and temperature. The synthesized carbons are the hardest and strongest amorphous materials known to date, capable of scratching diamond crystal and approaching its strength which is evidenced by complimentary mechanical tests. Photoluminescence and absorption spectra of the materials demonstrate they are semiconductors with tunable bandgaps in the range of 1.5-2.2 eV, comparable to that of amorphous silicon. A remarkable combination of the outstanding mechanical and electronic properties makes this class of amorphous carbons an excellent candidate for photovoltaic applications demanding ultrahigh strength and wear resistance.

cond-mat.mtrl-sci↗

arXiv2020

Helium Induced Nitrogen Salt at High Pressure

The energy landscape of helium-nitrogen mixtures is explored by ab initio evolutionary searches, which predicted several stable helium-nitrogen compounds in the pressure range from 25 to 100 GPa. In particular, the monoclinic structure of HeN$_{22}$ consists of neutral He atoms, partially ionic dimers N$_{2}$$^{δ-}$, and lantern-like cages N$_{20}$$^{δ+}$. The presence of helium not only greatly enhances structural diversity of nitrogen solids, but also tremendously lowers the formation pressure of nitrogen salt. The unique nitrogen framework of (HeN$_{20}$)$^{δ+}$N$_{2}$$^{δ-}$ may be quenchable to ambient pressure even after removing helium. The estimated energy density of N$_{20}$$^{δ+}$N$_{2}$$^{δ-}$ (10.44 kJ/g) is $\sim$2.4 times larger than that of trinitrotoluene (TNT), indicating a very promising high-energy-density material.

cond-mat.mtrl-sci↗

arXiv2019

Strain tunable pudding-mold-type band structure and thermoelectric properties of SnP$_3$ monolayer

Recent studies indicated the interesting metal-to-semiconductor transition when layered bulk GeP3 and SnP3 are restricted to the monolayer or bilayer, and SnP3 monolayer has been predicted to possess high carrier mobility and promising thermoelectric performance. Here, we investigate the biaxial strain effect on the electronic and thermoelectric properties of SnP3 monolayer. Our first-principles calculations combined with Boltzmann transport theory indicate that SnP3 monolayer has the pudding-mold-type valence band structure, giving rise to a large p-type Seebeck coefficient and a high p-type power factor. The compressive biaxial strain can decrease the energy gap and result in the metallicity. In contrast, the tensile biaxial strain increases the energy gap, and increases the n-type Seebeck coefficient and decreases the n-type electrical conductivity. Although the lattice thermal conductivity becomes larger at a tensile biaxial strain due to the increased maximum frequency of the acoustic phonon modes and the increased phonon group velocity, it is still low, only e.g. 3.1 W/(mK) at room temperature with the 6% tensile biaxial strain. Therefore, SnP3 monolayer is a good thermoelectric material with low lattice thermal conductivity even at the 6% tensile strain, and the tensile strain is beneficial to the increase of the n-type Seebeck coefficient.

physics.comp-ph↗

arXiv2019

Superconductivity in Li-intercalated 1T-SnSe2 driven by electric-field gating

Creating carrier reservoirs in layered compounds can effectively tune the carrier density, which often induces a variety of emergent properties. Based on solid-ion-conductor gating technique, we successfully induce superconductivity of 4.8 K in ultrathin Li-intercalated SnSe2 samples. The Li+ ions are driven in between interspacing of SnSe2 layers and form a single reservoir layer to provide electrons. In addition, a dome-like T c is found through substituting of S for Se, where the optimal T c is 6.2 K for SnSe1.8S0.2. Density functional theory calculations confirm that the intercalated LiSnSe2 is thermodynamically favorable, where the intercalation of Li expands the interlayer spacing by 10% and increases the carrier density by two orders of magnitude. Meanwhile the calculated results reveal that the enhanced electron-phonon interaction due to softened phonon determines the occurrence of superconductivity. Our results demonstrate that this strategy is very effective to explore superconductors in layered materials with narrow bandgap.

cond-mat.supr-con↗

arXiv2019

Magnetic borophenes from evolutionary search

A computation methodology based on ab initio evolutionary algorithms and the spin-polarized density functional theory was developed to predict two-dimensional (2D) magnetic materials. Its application to a model system borophene reveals an unexpected rich magnetism and polymorphism. A stable borophene with nonzero thickness was an antiferromagnetic (AFM) semiconductor from first-principles calculations, which can be further turned into a half metal by finite electron doping. In this borophene, the buckling and coupling among three atomic layers are not only responsible for the magnetism, but also result in an out-of-plane negative Poissons ratios under uniaxial tension, making it the first elemental material possessing auxetic and magnetic properties simultaneously.

cond-mat.mtrl-sci↗