arXiv subjects

Min Yong Jeong

Publications and source records attributed to Min Yong Jeong.

15 recordsLinked to original sources

arXiv2026

Many-body electronic structure, self-doped double-exchange, and Hund metallicity in 1T-CrTe2 bulk and monolayer

The van der Waals (vdW) ferromagnet 1T-CrTe2 is an emerging spintronics platform, notable for its high Curie temperature (Tc) and intriguing transport properties. However, the fundamental interplay between the electron correlations and magnetism underlying its high Tc still remains elusive. Here, using density functional theory plus dynamical mean-field theory (DFT+DMFT), we identify 1T-CrTe2 as a self-doped double-exchange ferromagnet with pronounced Hund metallicity. This identification is grounded in the first detailed analysis of its many-body electronic structure, which reveals a dual electronic nature of Cr-d orbitals where itinerant eg electrons coexist with localized t2g moments. The interaction between these orbitals, mediated by Hund's coupling, drives the double-exchange ferromagnetism, establishing 1T-CrTe2 as a Hund metal reminiscent of orbital-selective Mott systems. In the monolayer limit, while this physical picture persists, structural deformation, rather than reduced dimensionality, notably reduces Tc.Our findings offer a new perspective on the high-Tc ferromagnetism in 1T-CrTe2, a mechanism potentially pivotal for other correlated two-dimensional vdW metallic magnets.

cond-mat.str-el↗

arXiv2024

Inversion and Tunability of Van Hove Singularities in $A$V$_{3}$Sb$_{5}$ ($A$ = K, Rb, and Cs) kagome metals

To understand the alkali-metal-dependent material properties of recently discovered $A$V$_{3}$Sb$_{5}$ ($A$ = K, Rb, and Cs), we conducted a detailed electronic structure analysis based on first-principles density functional theory calculations. Contrary to the case of $A$ = K and Rb, the energetic positions of the low-lying Van Hove singularities are reversed in CsV$_{3}$Sb$_{5}$, and the characteristic higher-order Van Hove point gets closer to the Fermi level. We found that this notable difference can be attributed to the chemical effect, apart from structural differences. Due to their different orbital compositions, Van Hove points show qualitatively different responses to the structure changes. A previously unnoticed highest lying point can be lowered, locating close to or even below the other ones in response to a reasonable range of bi- and uni-axial strain. Our results can be useful in better understanding the material-dependent features reported in this family and in realizing experimental control of exotic quantum phases.

cond-mat.supr-con↗

arXiv2022

Intertwining orbital current order and superconductivity in Kagome metal

The nature of superconductivity in newly discovered Kagome materials, $\text{AV}_3\text{Sb}_5$ (A=K, Rb, Cs), has been a subject of intense debate. Recent experiments suggest the presence of orbital current order on top of the charge density wave (CDW) and superconductivity. Since the orbital current order breaks time-reversal symmetry, it may fundamentally affect possible superconducting states. In this work, we investigate the mutual influence between the orbital current order and superconductivity in Kagome metal with characteristic van Hove singularity (vHS). By explicitly deriving the Landau-Ginzburg theory, we classify possible orbital current order and superconductivity. It turns out that distinct unconventional superconductivities are expected, depending on the orbital current ordering types. Thus, this information can be used to infer the superconducting order parameter when the orbital current order is identified and vice versa. We also discuss possible experiments that may distinguish such superconducting states coexisting with the orbital current order.

cond-mat.supr-con↗

arXiv2022

Strain engineering and the hidden role of magnetism in monolayer VTe$_2$

Two-dimensional transition metal dichalcogenides have attracted great attention recently. Motivated by a recent study of crystalline bulk VTe$_2$, we theoretically investigated the spin-charge-lattice interplay in monolayer VTe$_2$. To understand the controversial experimental reports on several different charge density wave ground states, we paid special attention to the 'hidden' role of antiferromagnetism as its direct experimental detection may be challenging. Our first-principles calculations show that the 4$\times$1 charge density wave and the corresponding lattice deformation are accompanied by the 'double-stripe' antiferromagnetic spin order in its ground state. This phase has not only the lowest total energy but also the dynamical phonon stability, which supports a group of previous experiments. Interestingly enough, this ground state is stabilized only by assuming the underlying spin order. By noticing this intriguing and previously unknown interplay between magnetism and other degrees of freedom, we further suggest a possible strain engineering. By applying tensile strain, monolayer VTe$_2$ exhibits phase transition first to a different charge density wave phase and then eventually to a ferromagnetically ordered one.

cond-mat.mtrl-sci↗

arXiv2022

Non-local Coulomb interaction and correlated electronic structure of TaS$_2$: A GW+EDMFT study

By means of $ab~initio$ computation schemes, we examine the low-energy electronic structure of monolayer TaS$_2$ in its low-temperature commensurate charge-density-wave structure. We estimate and take into account both local and non-local Coulomb correlations within cRPA (constrained random phase approximation) and GW+EDMFT (GW plus extended dynamical mean-field theory) method. Mott nature of its insulating phase is clearly identified. By increasing the level of nonlocal approximation from DMFT ($V=0$) to EDMFT and GW+EDMFT, a systematic change of charge screening effects is clearly observed while its quantitative effect on the electronic structure is small in the realistic Mott state.

cond-mat.str-el↗

arXiv2022

Crucial role of out-of-plane Sb-$p$ orbitals in Van Hove singularity formation and electronic correlation for superconducting Kagome metal CsV$_3$Sb$_5$

First-principles density functional theory calculations are performed to understand the electronic structure and interaction parameters for recently discovered superconducting Kagome metal CsV$_3$Sb$_5$. A systematic analysis of the tight-binding parameters based on maximally localized Wannier function method demonstrates that the out-of-plane Sb$^{\rm out}$-$p$ orbital is a key element in complete description of the three Van Hove singularity structures known in this material at $M$ point near the Fermi level. Further, the correlation strengths are also largely determined by Sb$^{\rm out}$-$p$ states. Based on constrained random phase approximation, we find that on-site and inter-site interaction parameter are both significantly affected by the screening effect of Sb$^{\rm out}$-$p$ orbitals. As the role of this previously unnoticed orbital state can be tuned or controlled by out-of-plane lattice parameters, we examine the electronic structure and particularly the evolution of Van Hove singularity points as a function of strain and pressure, which can serve as useful knobs to control the material properties.

cond-mat.str-el↗

arXiv2020

Novel $J_{\rm{eff}}$=3/2 Metallic Phase and Unconventional Superconductivity in GaTa$_4$Se$_8$

By means of density functional theory plus dynamical mean-field theory (DFT+DMFT) calculations and resonant inelastic x-ray scattering (RIXS) experiments, we investigate the high-pressure phases of the spin-orbit-coupled $J_{\rm{eff}}=3/2$ insulator GaTa$_4$Se$_8$. Its metallic phase, derived from the Mott state by applying pressure, is found to carry $J_{\rm{eff}}=3/2$ moments. The characteristic excitation peak in the RIXS spectrum maintains its destructive quantum interference of $J_{\rm{eff}}$ at the Ta $L_2$-edge up to 10.4 GPa. Our exact diagonalization based DFT+DMFT calculations including spin-orbit coupling also reveal that the $J_{\rm{eff}}=3/2$ character can be clearly identified under high pressure. These results establish the intriguing nature of the correlated metallic magnetic phase, which represents the first confirmed example of $J_{\rm{eff}}$=3/2 moments residing in a metal. They also indicate that the pressure-induced superconductivity is likely unconventional and influenced by these $J_{\rm{eff}}=3/2$ moments. Based on a self-energy analysis, we furthermore propose the possibility of doping-induced superconductivity related to a spin-freezing crossover.

cond-mat.str-el↗

arXiv2020

A weak topological insulator state in quasi-one-dimensional superconductor TaSe$_3$

A well-established way to find novel Majorana particles in a solid-state system is to have superconductivity arising from the topological electronic structure. To this end, the heterostructure systems that consist of normal superconductor and topological material have been actively explored in the past decade. However, a search for the single material system that simultaneously exhibits intrinsic superconductivity and topological phase has been largely limited, although such a system is far more favorable especially for the quantum device applications. Here, we report the electronic structure study of a quasi-one-dimensional (q1D) superconductor TaSe$_3$. Our results of angle-resolved photoemission spectroscopy (ARPES) and first-principles calculation clearly show that TaSe$_3$ is a topological superconductor. The characteristic bulk inversion gap, in-gap state and its shape of non-Dirac dispersion concurrently point to the topologically nontrivial nature of this material. The further investigations of the Z$_2$ indices and the topologically distinctive surface band crossings disclose that it belongs to the weak topological insulator (WTI) class. Hereby, TaSe$_3$ becomes the first verified example of an intrinsic 1D topological superconductor. It hopefully provides a promising platform for future applications utilizing Majorana bound states localized at the end of 1D intrinsic topological superconductors.

cond-mat.supr-con↗

arXiv2020

Pressure Induced Topological Superconductivity in the Spin-Orbit Mott Insulator GaTa4Se8

Lacunar spinel GaTa$_4$Se$_8$ is a unique example of spin-orbit coupled Mott insulator described by molecular $j_{\text{eff}}\!=\!3/2$ states. It becomes superconducting at T$_c$=5.8K under pressure without doping. In this work, we show, this pressure-induced superconductivity is a realization of a new type topological phase characterized by spin-2 Cooper pairs. Starting from first-principles density functional calculations and random phase approximation, we construct the microscopic model and perform the detailed analysis. Applying pressure is found to trigger the virtual interband tunneling processes assisted by strong Hund coupling, thereby stabilizing a particular $d$-wave quintet channel. Furthermore, we show that its Bogoliubov quasiparticles and their surface states exhibit novel topological nature. To verify our theory, we propose unique experimental signatures that can be measured by Josephson junction transport and scanning tunneling microscope. Our findings open up new directions searching for exotic superconductivity in spin-orbit coupled materials.

cond-mat.str-el↗

arXiv2020

Induced magnetic two-dimensionality by hole doping in the superconducting infinite-layer nickelate Nd$_{1-x}$Sr$_x$NiO$_2$

To understand the superconductivity recently discovered in Nd$_{0.8}$Sr$_{0.2}$NiO$_2$, we carried out LDA+DMFT (local density approximation plus dynamical mean-field theory) and magnetic force response calculations. The on-site correlation in Ni-$3d$ orbitals causes notable changes in the electronic structure. The calculated temperature-dependent susceptibility exhibits the Curie-Weiss behavior, indicating the localized character of its moment. From the low-frequency behavior of self-energy, we conclude that the undoped phase of this nickelate is Fermi-liquid-like contrary to cuprates. Interestingly, the estimated correlation strength by means of the inverse of quasiparticle weight is found to increase and then decrease as a function of hole concentration, forming a dome-like shape. Another finding is that magnetic interactions in this material become two-dimensional by hole doping. While the undoped NdNiO$_2$ has the sizable out-of-plane interaction, hole dopings strongly suppress it. This two-dimensionality is maximized at the hole concentration $δ\approx0.25$. Further analysis as well as the implications of our findings are presented.

cond-mat.supr-con↗

arXiv2019

On the origin and the manipulation of ferromagnetism in Fe$_3$GeTe$_2$: defects and dopings

To understand the magnetic properties of Fe$_3$GeTe$_2$, we performed the detailed first-principles study. Contrary to the conventional wisdom, it is unambiguously shown that Fe$_3$GeTe$_2$ is not ferromagnetic but antiferromagnetic carrying zero net moment in its stoichiometric phase. Fe defect and hole doping are the keys to make this material ferromagnetic, which are shown by the magnetic force response as well as the total energy calculation with the explicit Fe defects and the varied system charges. Further, we found that the electron doping also induces the antiferro- to ferromagnetic transition. It is a crucial factor to understand the notable recent experiment of gate-controlled ferromagnetism. Our results not only unveil the origin of ferromagnetism of this material but also show how it can be manipulated with defect and doping.

cond-mat.mtrl-sci↗

arXiv2019

Microscopic understanding of magnetic interactions in bilayer CrI$_3$

We performed the detailed microscopic analysis of the inter-layer magnetic couplings for bilayer CrI$_3$. As the first step toward understanding the recent experimental observations and utilizing them for device applications, we estimated magnetic force response as well as total energy. Various van der Waals functionals equivocally point to the ferromagnetic ground state for the low-temperature structured bilayer CrI$_3$ which is further confirmed independently by magnetic force response calculations. The calculated orbital-dependent magnetic forces clearly show that $e_g$-$t_{2g}$ interaction is the key to stabilize this ferromagnetic order. By suppressing this ferromagnetic interaction and enhancing antiferromagnetic orbital channels of $e_g$-$e_g$ and $t_{2g}$-$t_{2g}$, one can realize the desirable antiferromagnetic order. We showed that high-temperature monoclinic stacking can be the case. Our results provide unique information and insight to understand the magnetism of multi-layer CrI$_3$ paving the way to utilize it for applications.

cond-mat.mtrl-sci↗

arXiv2019

Anomalous behavior of the quasi-one-dimensional quantum material Na$_{2}$OsO$_{4}$ at high pressure

Na$_{2}$OsO$_{4}$ is an unusual quantum material that, in contrast to the common 5${d}^{2}$ oxides with spins = 1, owns a magnetically silent ground state with spin = 0 and a band gap at Fermi level attributed to a distortion in the OsO$_{6}$ octahedral sites. In this semiconductor, our low-temperature electrical transport measurements indicate an anomaly at 6.3 K with a power-law behavior inclining through the semiconductor-to-metal transition observed at 23 GPa. Even more peculiarly, we discover that before this transition, the material becomes more insulating instead of merely turning into a metal according to the conventional wisdom. To investigate the underlying mechanisms, we applied experimental and theoretical methods to examine the electronic and crystal structures comprehensively, and conclude that the enhanced insulating state at high pressure originates from the enlarged distortion of the OsO$_{6}$. It is such a distortion that widens the band gap and decreases the electron occupancy in Os's ${t}_{2g}$ orbital through an interplay of the lattice, charge, and orbital in the material, which is responsible for the changes observed in our experiments.

cond-mat.mtrl-sci↗

arXiv2019

Charge density functional plus $U$ calculation of lacunar spinel GaM$_4$Se$_8$ (M = Nb, Mo, Ta, and W)

Charge density functional plus $U$ calculations are carried out to examine the validity of molecular $J_\text{eff}$=1/2 and 3/2 state in lacunar spinel GaM$_4$X$_8$ (M = Nb, Mo, Ta, and W). With LDA (spin-unpolarized local density approximation)$+U$, which has recently been suggested as the more desirable choice than LSDA (local spin density approximation)$+U$, we examine the band structure in comparison with the previous prediction based on the spin-polarized version of functional and with the prototypical $J_\text{eff}$=1/2 material Sr$_2$IrO$_4$. It is found that the previously suggested $J_\text{eff}$=1/2 and 3/2 band characters remain valid still in LDA$+U$ calculations while the use of charge-only density causes some minor differences. Our result provides the further support for the novel molecular $J_\text{eff}$ state in this series of materials, which can hopefully motivate the future exploration toward its verification and the further search for new functionalities.

cond-mat.str-el↗

arXiv2017

Direct experimental observation of the molecular Jeff=3/2 ground state in the lacunar spinel GaTa4Se8

Strong spin-orbit coupling lifts the degeneracy of t2g orbitals in 5d transition-metal systems, leaving a Kramers doublet and quartet with effective angular momentum of Jeff = 1/2 and 3/2, respectively. These spin-orbit entangled states can host exotic quantum phases such as topological Mott state, unconventional superconductivity, and quantum spin liquid. The lacunar spinel GaTa4Se8 was theoretically predicted to form the molecular Jeff = 3/2 ground state. Experimental verification of its existence is an important first step to exploring the consequences of the Jeff = 3/2 state. Here, we report direct experimental evidence of the Jeff = 3/2 state in GaTa4Se8 by means of excitation spectra of resonant inelastic x-rays scattering at the Ta L3 and L2 edges. We found that the excitations involving the Jeff = 1/2 molecular orbital were suppressed only at the Ta L2 edge, manifesting the realization of the molecular Jeff = 3/2 ground state in GaTa4Se8.

cond-mat.str-el↗