arXiv subjects

Cheol-Hwan Park

Publications and source records attributed to Cheol-Hwan Park.

At least 37 records · Page 2Linked to original sources

arXiv2019

Computation of intrinsic spin Hall conductivities from first principles using maximally-localized Wannier functions

We present a method to compute the intrinsic spin Hall conductivity from first principles using an interpolation scheme based on maximally-localized Wannier functions. After obtaining the relevant matrix elements among the ab initio Bloch states calculated on a coarse k-point mesh, we Fourier transform them to find the corresponding matrix elements between Wannier states. We then perform an inverse Fourier transform to interpolate the velocity and spin-current matrix elements onto a dense k-point mesh, and use them to evaluate the spin Hall conductivity as a Brillouin-zone integral. This strategy has a much lower computational cost than a direct ab initio calculation, without sacrificing the accuracy. We demonstrate that the spin Hall conductivities of platinum and doped gallium arsenide, computed with our interpolation scheme as a function of the Fermi energy, are in good agreement with those obtained in previous first-principles studies. We also discuss certain approximations that can be made, in the spirit of the tight-binding method, to simplify the calculation of the velocity and spin-current matrix elements in the Wannier representation.

cond-mat.mes-hall↗

arXiv2019

Antiferromagnetic ordering in van der Waals two-dimensional magnetic material MnPS3 probed by Raman spectroscopy

Magnetic ordering in the two-dimensional limit has been one of the most important issues in condensed matter physics for the past several decades. The recent discovery of new magnetic van der Waals materials heralds a much-needed easy route for the studies of two-dimensional magnetism: the thickness dependence of the magnetic ordering has been examined by using Ising- and XXZ-type magnetic van der Waals materials. Here, we investigated the magnetic ordering of MnPS3, a two-dimensional antiferromagnetic material of Heisenberg-type, by Raman spectroscopy from bulk all the way down to bilayer. The phonon modes that involve the vibrations of Mn ions exhibit characteristic changes as the temperature gets lowered through the Néel temperature. In bulk MnPS3, the Raman peak at ~155 cm-1 becomes considerably broadened near the Néel temperature and upon further cooling is subsequently red-shifted. The measured peak positions and polarization dependences of the Raman spectra are in excellent agreement with our first-principles calculations. In few-layer MnPS3, the peak at ~155 cm-1 exhibits the characteristic red-shift at low temperatures down to the bilayer, indicating that the magnetic ordering is surprisingly stable at such a thin limit. Our work sheds light on the hitherto unexplored magnetic ordering in the Heisenberg-type antiferromagnetic systems in the atomic-layer limit.

cond-mat.mes-hall↗

arXiv2019

Reliable methods for seamless stitching of tight-binding models based on maximally localized Wannier functions

Maximally localized Wannier functions are localized orthogonal functions that can accurately represent given Bloch eigenstates of a periodic system at a low computational cost, thanks to the small size of each orbital. Tight-binding models based on the maximally localized Wannier functions obtained from different systems are often combined to construct tight-binding models for large systems such as a semi-infinite surface. However, the corresponding maximally localized Wannier functions in the overlapping region of different systems are not identical, and this discrepancy can introduce serious artifacts to the combined tight-binding model. Here, we propose two methods to seamlessly stitch two different tight-binding models that share some basis functions in common. First, we introduce a simple and efficient method: (i) finding the best matching maximally localized Wannier function pairs in the overlapping region belonging to the two tight-binding models, (ii) rotating the spin orientations of the two corresponding Wannier functions to make them parallel to each other, and (iii) making their overall phases equal. Second, we propose a more accurate and generally applicable method based on the iterative minimization of the difference between the Hamiltonian matrix elements in the overlapping region. We demonstrate our methods by applying them to the surfaces of diamond, GeTe, Bi$_2$Se$_3$, and TaAs. Our methods can be readily used to construct reliable tight-binding models for surfaces, interfaces, and defects.

cond-mat.mtrl-sci↗

arXiv2019

Suppression of magnetic ordering in XXZ-type antiferromagnetic monolayer NiPS3

How a certain ground state of complex physical systems emerges, especially in two-dimensional materials, is a fundamental question in condensed-matter physics. A particularly interesting case is systems belonging to the class of XY Hamiltonian where the magnetic order parameter of conventional nature is unstable in two-dimensional materials leading to a Berezinskii-Kosterlitz-Thouless transition. Here, we report how the XXZ-type antiferromagnetic order of a magnetic van der Waals material, NiPS3, behaves upon reducing the thickness and ultimately becomes unstable in the monolayer limit. Our experimental data are consistent with the findings based on renormalization group theory that at low temperatures a two-dimensional XXZ system behaves like a two-dimensional XY one, which cannot have a long-range order at finite temperatures. This work provides experimental examination of the XY magnetism in the atomically thin limit and opens new opportunities of exploiting these fundamental theorems of magnetism using magnetic van der Waals materials.

cond-mat.mes-hall↗

arXiv2019

Bulk properties of van-der-Waals hard ferromagnet VI3

We present comprehensive measurements of the structural, magnetic and electronic properties of layered van-der-Waals ferromagnet VI$_3$ down to low temperatures. Despite belonging to a well studied family of transition metal trihalides, this material has received very little attention. We outline, from high-resolution powder x-ray diffraction measurements, a corrected room-temperature crystal structure to that previously proposed and uncover a structural transition at 79 K, also seen in the heat capacity. Magnetization measurements confirm VI$_3$ to be a hard ferromagnet (9.1 kOe coercive field at 2 K) with a high degree of anisotropy, and the pressure dependence of the magnetic properties provide evidence for the two-dimensional nature of the magnetic order. Optical and electrical transport measurements show this material to be an insulator with an optical band gap of 0.67 eV - the previous theoretical predictions of d-band metallicity then lead us to believe VI$_3$ to be a correlated Mott insulator. Our latest band structure calculations support this picture and show good agreement with the experimental data. We suggest VI$_3$ to host great potential in the thriving field of low-dimensional magnetism and functional materials, together with opportunities to study and make use of low-dimensional Mott physics.

cond-mat.str-el↗

arXiv2018

Effects of spin-orbit coupling on the optical response of a material

We investigate the effects of spin-orbit coupling on the optical response of materials. In particular, we study the effects of the commutator between the spin-orbit coupling part of the potential and the position operator on the optical matrix elements. Using a formalism that separates a fullyrelativistic Kleinman-Bylander pseudopotential into the scalar-relativistic and spin-orbit-coupling parts, we calculate the contribution of the commutator arising from spin-orbit coupling to the squared optical matrix elements of isolated atoms, monolayer transition metal dichalcogenides, and topological insulators. In the case of isolated atoms from H ($Z = 1$) to Bi ($Z = 83$), the contribution of spin-orbit coupling to the squared matrix elements can be as large as 14 %. On the other hand, in the cases of monolayer transition metal dichalcogenides and topological insulators, we find that this contribution is less than 1 % and that it is sufficient to calculate the optical matrix elements and subsequent physical quantities without considering the commutator arising from spin-orbit coupling.

cond-mat.mtrl-sci↗

arXiv2018

Momentum-dependent spin selection rule in photoemission with glide symmetry

We present a comprehensive theory on the spin- and angle-resolved photoemission spectroscopy (SARPES) of materials with glide-mirror symmetry, focusing on the role of glide symmetry on the spin selection rule. In the glide-symmetric SARPES configuration, where the surface of a material, the incoming light and the outgoing photoelectrons are invariant under a glide reflection, the spin polarization of photoelectrons is determined by the glide eigenvalue of the initial state, which makes SARPES a powerful tool for studying topological phases protected by glide symmetry. We also show that, due to the nonsymmorphic character of glide symmetry, the spin polarization of a photoelectron whose momentum is in the second surface Brillouin zone is the opposite of the spin polarization of a photoelectron which is ejected from the same initial Bloch state but whose momentum is in the first zone. This momentum dependence of spin selection rule clearly distinguishes glide symmetry from mirror symmetry and is particularly important if the Bloch wavevector of the initial state is close to the first surface Brillouin zone boundary. As a proof of principle, we simulate the SARPES from the surface states of KHgSb (010) and investigate how the spin selection rule imposed by the glide symmetry manifests itself in a real material.

cond-mat.mtrl-sci↗

arXiv2018

A Rigorous Method of Calculating Exfoliation Energies from First Principles

The exfoliation energy, the energy required to peel off an atomic layer from the surface of a bulk material, is of fundamental importance in the science and engineering of two-dimensional materials. Traditionally, the exfoliation energy of a material has been obtained from first principles by calculating the difference in the ground-state energy between (i) a slab of $N$ atomic layers ($N \gg 1$) and (ii) a slab of $N-1$ atomic layers plus an atomic layer separated from the slab. In this paper, we prove that the exfoliation energy can be obtained exactly as the difference in the ground-state energy between a bulk material (per atomic layer) and a single isolated layer. The proposed method is (i) tremendously lower in computational cost than the traditional approach since it does not require calculations on thick slabs, (ii) still valid even if there is a surface reconstruction of any kind, (iii) capable of taking into account the relaxation of the single exfoliated layer (both in-plane lattice parameters and atomic positions), and (iv) easily combined with all kinds of many-body computational methods. As a proof of principles, we calculated exfoliation energies of graphene, hexagonal boron nitride, MoS$_2$ and phosphorene using density-functional theory. In addition, we found that the in-plane relaxation of an exfoliated layer accounts for 5% of one-layer exfoliation energy of phosphorene while it is negligible (< 0.4%) in the other cases.

cond-mat.mtrl-sci↗

arXiv2017

Breakdown of the Chiral Anomaly in Weyl Semimetals in a Strong Magnetic Field

The low-energy quasiparticles of Weyl semimetals are a condensed-matter realization of the Weyl fermions introduced in relativistic field theory. Chiral anomaly, the nonconservation of the chiral charge under parallel electric and magnetic fields, is arguably the most important phenomenon of Weyl semimetals and has been explained as an imbalance between the occupancies of the gapless, zeroth Landau levels with opposite chiralities. This widely accepted picture has served as the basis for subsequent studies. Here we report the breakdown of the chiral anomaly in Weyl semimetals in a strong magnetic field based on ab initio calculations. A sizable energy gap that depends sensitively on the direction of the magnetic field may open up due to the mixing of the zeroth Landau levels associated with the opposite-chirality Weyl points that are away from each other in the Brillouin zone. Our study provides a theoretical framework for understanding a wide range of phenomena closely related to the chiral anomaly in topological semimetals, such as magnetotransport, thermoelectric responses, and plasmons, to name a few.

cond-mat.mtrl-sci↗

arXiv2017

Bright visible light emission from graphene

Graphene and related two-dimensional materials are promising candidates for atomically thin, flexible, and transparent optoelectronics. In particular, the strong light-matter interaction in graphene has allowed for the development of state-of-the-art photodetectors, optical modulators, and plasmonic devices. In addition, electrically biased graphene on SiO2 substrates can be used as a low-efficiency emitter in the mid-infrared range. However, emission in the visible range has remained elusive. Here we report the observation of bright visible-light emission from electrically biased suspended graphenes. In these devices, heat transport is greatly minimised; thus hot electrons (~ 2800 K) become spatially localised at the centre of graphene layer, resulting in a 1000-fold enhancement in the thermal radiation efficiency. Moreover, strong optical interference between the suspended graphene and substrate can be utilized to tune the emission spectrum. We also demonstrate the scalability of this technique by realizing arrays of chemical-vapour-deposited graphene bright visible-light emitters. These results pave the way towards the realisation of commercially viable large-scale, atomically-thin, flexible and transparent light emitters and displays with low-operation voltage, and graphene-based, on-chip ultrafast optical communications.

cond-mat.mes-hall↗

arXiv2017

Electronic structure of charged bilayer and trilayer phosphorene

We have investigated the electronic structure of charged bilayer and trilayer phoshporene using first-principles, density-functional-theory calculations. We find that the effective dielectric constant for an external electric field applied perpendicular to phosphorene layers increases with the charge density and is twice as large as in an undoped system if the electron density is around $5\times10^{13}$cm$^{-2}$. It is known that if few-layer phosphorene is placed under such an electric field, the electron band gap decreases and if the strength of the electric field is further increased, the band gap closes. We show that the electronic screening due to added charge carriers reduces the amount of this reduction in the band gap and increases the critical strength of the electric field for gap closure. If the electron density is around $4\times10^{13}$cm$^{-2}$, for example, this critical field for trilayer phosphorene is 40\% higher than that for a charge-neutral system. The results are directly relevant to experiments on few-layer phosphorene with top and bottom electrical gates and / or with chemical dopants.

cond-mat.mes-hall↗

arXiv2017

Hidden orbital polarization in diamond, silicon, germanium, gallium arsenide and layered materials

It was previously believed that the Bloch electronic states of non-magnetic materials with inversion symmetry cannot have finite spin polarizations. However, since the seminal work by Zhang et al. [Nat. Phys. 10, 387-393 (2014)] on local spin polarizations of Bloch states in non-magnetic, centrosymmetric materials, the scope of spintronics has been significantly broadened. Here, we show, using a framework that is universally applicable independent of whether hidden spin polarizations are small (e.g., diamond, Si, Ge, and GaAs) or large (e.g., MoS2 and WSe2), that the corresponding quantity arising from orbital - instead of spin - degrees of freedom, the hidden orbital polarization, is (i) much more abundant in nature since it exists even without spin-orbit coupling and (ii) more fundamental since the interband matrix elements of the site-dependent orbital angular momentum operator determines the hidden spin polarization. We predict that the hidden spin polarization of transition metal dichalcogenides is reduced significantly upon compression. We suggest experimental signatures of hidden orbital polarization from photoemission spectroscopies and demonstrate that the current-induced hidden orbital polarization may play a far more important role than its spin counterpart in antiferromagnetic information technology by calculating the current-driven antiferromagnetism in compressed silicon.

cond-mat.mtrl-sci↗

arXiv2017

Charge-spin correlation in van der Waals antiferromagenet NiPS3

Strong charge-spin coupling is found in a layered transition-metal trichalcogenide NiPS3, a van derWaals antiferromagnet, from our study of the electronic structure using several experimental and theoretical tools: spectroscopic ellipsometry, x-ray absorption and photoemission spectroscopy, and density-functional calculations. NiPS3 displays an anomalous shift in the optical spectral weight at the magnetic ordering temperature, reflecting a strong coupling between the electronic and magnetic structures. X-ray absorption, photoemission and optical spectra support a self-doped ground state in NiPS3. Our work demonstrates that layered transition-metal trichalcogenide magnets are a useful candidate for the study of correlated-electron physics in two-dimensional magnetic material.

cond-mat.str-el↗

arXiv2016

Ising-Type Magnetic Ordering in Atomically Thin FePS3

Magnetism in two-dimensional materials is not only of fundamental scientific interest but also a promising candidate for numerous applications. However, studies so far, especially the experimental ones, have been mostly limited to the magnetism arising from defects, vacancies, edges or chemical dopants which are all extrinsic effects. Here, we report on the observation of intrinsic antiferromagnetic ordering in the two-dimensional limit. By monitoring the Raman peaks that arise from zone folding due to antiferromagnetic ordering at the transition temperature, we demonstrate that FePS3 exhibits an Ising-type antiferromagnetic ordering down to the monolayer limit, in good agreement with the Onsager solution for two-dimensional order-disorder transition. The transition temperature remains almost independent of the thickness from bulk to the monolayer limit with TN ~118 K, indicating that the weak interlayer interaction has little effect on the antiferromagnetic ordering.

cond-mat.mes-hall↗

arXiv2016

The electronic thermal conductivity of graphene

Graphene, as a semimetal with the largest known thermal conductivity, is an ideal system to study the interplay between electronic and lattice contributions to thermal transport. While the total electrical and thermal conductivity have been extensively investigated, a detailed first-principles study of its electronic thermal conductivity is still missing. Here, we first characterize the electron-phonon intrinsic contribution to the electronic thermal resistivity of graphene as a function of doping using electronic and phonon dispersions and electron-phonon couplings calculated from first principles at the level of density-functional theory and many-body perturbation theory (GW). Then, we include extrinsic electron-impurity scattering using low-temperature experimental estimates. Under these conditions, we find that the in-plane electronic thermal conductivity of doped graphene is ~300 W/mK at room temperature, independently of doping. This result is much larger than expected, and comparable to the total thermal conductivity of typical metals, contributing ~10 % to the total thermal conductivity of bulk graphene. Notably, in samples whose physical or domain sizes are of the order of few micrometers or smaller, the relative contribution coming from the electronic thermal conductivity is more important than in the bulk limit, since lattice thermal conductivity is much more sensitive to sample or grain size at these scales. Last, when electron-impurity scattering effects are included, we find that the electronic thermal conductivity is reduced by 30 to 70 %. We also find that the Wiedemann-Franz law is broadly satisfied at low and high temperatures, but with the largest deviations of 20-50 % around room temperature.

cond-mat.mtrl-sci↗

arXiv2016

Spin-conserving and reversing photoemission from the surface states of Bi$_2$Se$_3$ and Au (111)

We present a theory based on first-principles calculations explaining (i) why the tunability of spin polarizations of photoelectrons from Bi$_2$Se$_3$ (111) depends on the band index and Bloch wavevector of the surface state and (ii) why such tunability is absent in the case of isosymmetric Au (111). The results provide not only an explanation for the recent, puzzling experimental observations but also a guide toward making highly-tunable spin-polarized electron sources from topological insulators.

cond-mat.mtrl-sci↗

arXiv2016

The electronic structure and intervalley coupling of artificial and genuine graphene superlattice

A so-called artificial graphene is an artificial material whose low-energy carriers are described by the massless Dirac equation. Applying a periodic potential with triangular symmetry to a two-dimensional electron gas is one way to make such a material. According to recent experimental results, it is now possible to realize an artificial graphene in the lab and to even apply an additional lateral, one-dimensional periodic potential to it. We name the latter system an artificial graphene superlattice in order to distinguish it from a genuine graphene superlattice made from graphene. In this study, we investigate the electronic structure of artificial graphene superlattices, which exhibit the emergence of energy band gaps, merging and splitting of the Dirac points, etc. Then, from a similar investigation on genuine graphene superlattices, we show that many of these features originate from the coupling between Dirac fermions residing in two different valleys, the intervalley coupling. Furthermore, contrary to previous studies, we find that the effects of intervalley coupling on the electronic structure cannot be ignored no matter how long the spatial period of the superlattice is.

cond-mat.mes-hall↗

arXiv2014

Insights and challenges of applying the $GW$ method to transition metal oxides

The ab initio $GW$ method is considered as the most accurate approach for calculating the band gaps of semiconductors and insulators. Yet its application to transition metal oxides (TMOs) has been hindered by the failure of traditional approximations developed for conventional semiconductors. In this work, we examine the effects of these approximations on the values of band gaps for ZnO, Cu$_2$O, and TiO$_2$. In particular, we explore the origin of the differences between the two widely used plasmon-pole models. Based on the comparison of our results with the experimental data and previously published calculations, we discuss which approximations are suitable for TMOs and why.

cond-mat.mtrl-sci↗