arXiv subjects

Oleg V. Yazyev

Publications and source records attributed to Oleg V. Yazyev.

At least 73 records · Page 4Linked to original sources

arXiv2020

Identifying substitutional oxygen as a prolific point defect in monolayer transition metal dichalcogenides with experiment and theory

Chalcogen vacancies are considered to be the most abundant point defects in two-dimensional (2D) transition-metal dichalcogenide (TMD) semiconductors, and predicted to result in deep in-gap states (IGS). As a result, important features in the optical response of 2D-TMDs have typically been attributed to chalcogen vacancies, with indirect support from Transmission Electron Microscopy (TEM) and Scanning Tunneling Microscopy (STM) images. However, TEM imaging measurements do not provide direct access to the electronic structure of individual defects; and while Scanning Tunneling Spectroscopy (STS) is a direct probe of local electronic structure, the interpretation of the chemical nature of atomically-resolved STM images of point defects in 2D-TMDs can be ambiguous. As a result, the assignment of point defects as vacancies or substitutional atoms of different kinds in 2D-TMDs, and their influence on their electronic properties, has been inconsistent and lacks consensus. Here, we combine low-temperature non-contact atomic force microscopy (nc-AFM), STS, and state-of-the-art ab initio density functional theory (DFT) and GW calculations to determine both the structure and electronic properties of the most abundant individual chalcogen-site defects common to 2D-TMDs. Surprisingly, we observe no IGS for any of the chalcogen defects probed. Our results and analysis strongly suggest that the common chalcogen defects in our 2D-TMDs, prepared and measured in standard environments, are substitutional oxygen rather than vacancies.

cond-mat.mtrl-sci↗

arXiv2020

Artificial Neural Network Approach to the Analytic Continuation Problem

Inverse problems are encountered in many domains of physics, with analytic continuation of the imaginary Green's function into the real frequency domain being a particularly important example. However, the analytic continuation problem is ill defined and currently no analytic transformation for solving it is known. We present a general framework for building an artificial neural network (ANN) that solves this task with a supervised learning approach. Application of the ANN approach to quantum Monte Carlo calculations and simulated Green's function data demonstrates its high accuracy. By comparing with the commonly used maximum entropy approach, we show that our method can reach the same level of accuracy for low-noise input data, while performing significantly better when the noise strength increases. The computational cost of the proposed neural network approach is reduced by almost three orders of magnitude compared to the maximum entropy method

physics.comp-ph↗

arXiv2020

Inducing Magnetic Phase Transitions in Monolayer CrI$_3$ via Lattice Deformations

Atomically thin films of layered chromium triiodide (CrI$_3$) have recently been regarded as suitable candidates to a wide spectrum of technologically relevant applications, mainly owing to the opportunity they offer to achieve a reversible transition between coexisting in-plane ferro- and out-of-plane antiferro-magnetic orders. However, no routes for inducing such a transition have been designed down to the single-layer limit. Here, we address the magnetic response of monolayer CrI$_3$ to in-plane lattice deformations through a combination of isotropic Heisenberg spin Hamiltonians and first-principles calculations. Depending on the magnitude and orientation of the lattice strain exerted, we unveil a series of direction-dependent parallel-to-antiparallel spins crossovers, which yield the emergence of ferromagnetic, Néel antiferromagnetic, zigzag and stripy antiferromagnetic ground states. Additionally, we identify a critical point in the magnetic phase diagram whereby the exchange couplings vanish and the magnetism is quenched. Our work establishes guidelines for extensively tailoring the spin interactions in monolayer CrI$_3$ via strain engineering, and further expands the magnetically ordered phases which can be hosted in a two-dimensional crystal.

cond-mat.str-el↗

arXiv2019

Magnetic exchange interactions in monolayer CrI$_3$ from many-body wavefunction calculations

The marked interplay between the crystalline, electronic, and magnetic structure of atomically thin magnets has been regarded as the key feature for designing next-generation magneto-optoelectronic devices. In this respect, a detailed understanding of the microscopic interactions underlying the magnetic responses of these crystals is of primary importance. Here, we combine model Hamiltonians with multi-reference configuration interaction wavefunctions to accurately determine the strength of the spin couplings in the prototypical single-layer magnet CrI$_3$. Our calculations identify the (ferromagnetic) Heisenberg exchange interaction $J = -1.44$ meV as the dominant term, being the inter-site magnetic anisotropies substantially {weaker}. We also find that single-layer CrI$_3$ features an out-of-plane easy axis ensuing from a single-ion anisotropy $A = -0.10$ meV, and predict $g$-tensor in-plane components $g_{xx} = g_{yy} = 1.90$ and out-of-plane component $g_{zz} = 1.92$. In addition, we assess the performance of a dozen widely used density functionals against our accurate correlated wavefunctions {calculations} and available experimental data, thereby establishing reference results for future first-principles investigations. Overall, our findings offer a firm theoretical ground to experimental observations.

cond-mat.str-el↗

arXiv2019

Controlling the quantum spin Hall edge states in two-dimensional transition metal dichalcogenides

Two-dimensional transition metal dichalcogenides (TMDs) of Mo and W in their 1T' crystalline phase host the quantum spin Hall (QSH) insulator phase. We address the electronic properties of the QSH edge states by means of first-principles calculations performed on realistic models of edge terminations of different stoichiometries. The QSH edge states show a tendency to have complex band dispersions and coexist with topologically trivial edge states. We nevertheless identify two stable edge terminations that allow isolating a pair of helical edge states within the band gap of TMDs, with monolayer 1T'-WSe2 being the most promising material. We also characterize the finite-size effects in the electronic structure of 1T'-WSe2 nanoribbons. Our results provide a guidance to the experimental studies and possible practical applications of QSH edge states in monolayer 1T'-TMDs.

cond-mat.mtrl-sci↗

arXiv2019

Moiré Flat Bands in Twisted Double Bilayer Graphene

We investigate twisted double bilayer graphene (TDBG), a four-layer system composed of two AB-stacked graphene bilayers rotated with respect to each other by a small angle. Our ab initio band structure calculations reveal a considerable energy gap at the charge point neutrality that we assign to the intrinsic symmetric polarization (ISP). We then introduce the ISP effect into the tight-binding parameterization and perform calculations on TDBG models that include lattice relaxation effects down to very small twist angles. We identify a narrow region around the magic angle $θ^\circ = 1.3^{\circ}$ characterized by a manifold of remarkably flat bands gapped out from other states even without external electric fields. To understand the fundamental origin of the magic angle in TDBG, we construct a continuum model that points to a hidden mathematical link to the twisted bilayer graphene (TBG) model, thus indicating that the band flattening is a fundamental feature of TDBG, and is not a result of external fields.

cond-mat.mes-hall↗

arXiv2019

A Unified Picture of Lattice Instabilities in Metallic Transition Metal Dichalcogenides

Transition metal dichalcogenides (TMDs) in the $1T$ polymorph are subject to a rich variety of periodic lattice distortions, often referred to as charge density waves (CDW) when not too strong. We study from first principles the fermiology and phonon dispersion of three representative single-layer transition metal disulfides with different occupation of the $t_{2g}$ subshell: TaS$_2$ ($t_{2g}^1$), WS$_2$ ($t_{2g}^2$), and ReS$_2$ ($t_{2g}^3$) across a broad range of doping levels. While strong electron-phonon interactions are at the heart of these instabilities, we argue that away from half-filling of the $t_{2g}$ subshell, the doping dependence of the calculated CDW wave vector can be explained from simple fermiology arguments, so that a weak-coupling nesting picture is a useful starting point for understanding. On the other hand, when the $t_{2g}$ subshell is closer to half-filling, we show that nesting is irrelevant, while a real-space strong-coupling picture of bonding Wannier functions is more appropriate and simple bond-counting arguments apply. Our study thus provides a unifying picture of lattice distortions in $1T$ TMDs that bridges the two regimes, while the crossover between these regimes can be attained by tuning the filling of the $t_{2g}$ orbitals.

cond-mat.mes-hall↗

arXiv2018

Topological Fermi-arc surface resonances in bcc iron

The topological classification of matter has been extended to include semimetallic phases characterized by the presence of topologically protected band degeneracies. In Weyl semimetals, the foundational gapless topological phase, chiral degeneracies are isolated near the Fermi level and give rise to the Fermi-arc surface states. However, it is now recognized that chiral degeneracies are ubiquitous in the band structures of systems with broken spatial inversion ($\mathcal{P}$) or time-reversal ($\mathcal{T}$) symmetry. This leads to a broadly defined notion of topological metals, which implies the presence of disconnected Fermi surface sheets characterized by non-zero Chern numbers inherited from the enclosed chiral degeneracies. Here, we address the possibility of experimentally observing surface-related signatures of chiral degeneracies in metals. As a representative system we choose bcc iron, a well-studied archetypal ferromagnetic metal with two nontrivial electron pockets. We find that the (110) surface presents arc-like resonances attached to the topologically nontrivial electron pockets. These Fermi-arc resonances are due to two different chiral degeneracies, a type-I elementary Weyl point and a type-II composite (Chern numbers $\pm 2$) Weyl point, located at slightly different energies close to the Fermi level. We further show that these surface resonances can be controlled by changing the orientation of magnetization, eventually being eliminated following a topological phase transition. Our study thus shows that the intricate Fermi-arc features can be observed in materials as simple as ferromagnetic iron, and are possibly very common in polar and magnetic materials broadly speaking. Our study also provides methodological guidelines to identifying Fermi-arc surface states and resonances, establishing their topological origin and designing control protocols.

cond-mat.mtrl-sci↗

arXiv2018

Observation of Topologically Protected States at Crystalline Phase Boundaries in Single-layer WSe2

Transition metal dichalcogenide (TMD) materials are unique in the wide variety of structural and electronic phases they exhibit in the two-dimensional (2D) single-layer limit. Here we show how such polymorphic flexibility can be used to achieve topological states at highly ordered phase boundaries in a new quantum spin Hall insulator (QSHI), 1T'-WSe2. We observe helical states at the crystallographically-aligned interface between quantum a spin Hall insulating domain of 1T'-WSe2 and a semiconducting domain of 1H-WSe2 in contiguous single layers grown using molecular beam epitaxy (MBE). The QSHI nature of single-layer 1T'-WSe2 was verified using ARPES to determine band inversion around a 120 meV energy gap, as well as STM spectroscopy to directly image helical edge-state formation. Using this new edge-state geometry we are able to directly confirm the predicted penetration depth of a helical interface state into the 2D bulk of a QSHI for a well-specified crystallographic direction. The clean, well-ordered topological/trivial interfaces observed here create new opportunities for testing predictions of the microscopic behavior of topologically protected boundary states without the complication of structural disorder.

cond-mat.mtrl-sci↗

arXiv2018

Crystal field, ligand field, and interorbital effects in two-dimensional transition metal dichalcogenides across the periodic table

Two-dimensional transition metal dichalcogenides (TMDs) exist in two polymorphs, referred to as $1T$ and $1H$, depending on the coordination sphere of the transition metal atom. The broken octahedral and trigonal prismatic symmetries lead to different crystal and ligand field splittings of the $d$ electron states, resulting in distinct electronic properties. In this work, we quantify the crystal and ligand field parameters of two-dimensional TMDs using a Wannier-function approach. We adopt the methodology proposed by Scaramucci et al. [A. Scaramucci et al., J. Phys.: Condens. Matter 27, 175503 (2015)]. that allows to separate various contributions to the ligand field by choosing different manifolds in the construction of the Wannier functions. We discuss the relevance of the crystal and ligand fields in determining the relative stability of the two polymorphs as a function of the filling of the $d$-shell. Based on the calculated parameters, we conclude that the ligand field, while leading to a small stabilizing factor for the $1H$ polymorph in the $d^1$ and $d^2$ TMDs, plays mostly an indirect role and that hybridization between different $d$ orbitals is the dominant feature. We investigate trends across the periodic table and interpret the variations of the calculated crystal and ligand fields in terms of the change of charge-transfer energy, which allows developing simple chemical intuition.

cond-mat.mes-hall↗

arXiv2018

MgTa2N3: A new reference Dirac semimetal

We present a prediction of the Dirac semimetal (DSM) phase in MgTa2N3 based on first-principles calculations and symmetry analysis. In this material, the Fermi level is located exactly at the Dirac point without additional Fermi surface pockets. The band inversion associated with the Dirac cone involves the d orbitals of two structurally inequivalent Ta atoms with octahedral and trigonal prismatic coordination spheres. We further show that the lattice symmetry breaking can realize topological phase transitions from the DSM phase to a triple nodal point semimetal, Weyl semimetal or topological insulator. The topologically protected surface states and the non-protected Fermi arc surface states are also studied.

cond-mat.mtrl-sci↗

arXiv2018

Magnetoresistance from Fermi Surface Topology

Extremely large non-saturating magnetoresistance has recently been reported for a large number of both topologically trivial and non-trivial materials. Different mechanisms have been proposed to explain the observed magnetotransport properties, yet without arriving to definitive conclusions or portraying a global picture. In this work, we investigate the transverse magnetoresistance of materials by combining the Fermi surfaces calculated from first principles with the Boltzmann transport theory approach relying on the semiclassical model and the relaxation time approximation. We first consider a series of simple model Fermi surfaces to provide a didactic introduction into the charge-carrier compensation and open-orbit mechanisms leading to non-saturating magnetoresistance. We then address in detail magnetotransport in three representative materials: (i) copper, a prototypical nearly free-electron metal characterized by the open Fermi surface that results in an intricate angular magnetoresistance, (ii) bismuth, a topologically trivial semimetal in which very large magnetoresistance is known to result from charge-carrier compensation, and (iii) tungsten diphosphide WP2, a recently discovered type-II Weyl semimetal that holds the record of magnetoresistance in compounds. In all three cases our calculations show excellent agreement with both the field dependence of magnetoresistance and its anisotropy measured at low temperatures. Furthermore, the calculations allow for a full interpretation of the observed features in terms of the Fermi surface topology. These results will help addressing a number of outstanding questions, such as the role of the topological phase in the pronounced large non-saturating magnetoresistance observed in topological materials.

cond-mat.mtrl-sci↗

arXiv2018

Plethora of Coexisting Topological Band Degeneracies in Nonsymmorphic Molecular Crystal OsOF$_5$

In band theory of solids, degeneracies manifest themselves as point, line, and surface objects. The topological nature of band degeneracies has recently been appreciated since the recognition of gapless topological quantum phases of matter. Based on first-principles calculations, we report the topological semimetal phase in osmium oxyhalide OsOF$_5$ that exhibits zero-dimensional Weyl points, one-dimensional nodal lines, and two-dimensional nodal surfaces. The semimetal phase is ensured by the electron filling constraint while band degeneracies of various dimensionalities are protected by the nonsymmorphic crystalline symmetries. Focusing on two nodal loops crossing the Fermi level, we demonstrate their topological protection by $π$ Berry phase and describe the drumhead surface states topologically connected by nontrivial $\mathbb{Z}_2$ index. Our prediction highlights OsOF$_5$ as a unique topological material in which a rich variety of topological degeneracies exists in a narrow energy range close to the Fermi level owing to the molecular crystal structure of this material.

cond-mat.mtrl-sci↗

arXiv2018

Excitonic effects in two-dimensional TiSe$_2$ from hybrid density functional theory

Transition metal dichalcogenides (TMDs), whether in bulk or in monolayer form, exhibit a rich variety of charge-density-wave (CDW) phases and stronger periodic lattice distortions. While the actual role of nesting has been under debate, it is well understood that the microscopic interaction responsible for the CDWs is the electron-phonon coupling. The case of TiSe$_2$ is however unique in this family in that the normal state above the critical temperature $T_\mathrm{CDW}$ is characterized by a small quasiparticle bandgap as measured by ARPES, so that no nesting-derived enhancement of the susceptibility is present. It has therefore been argued that the mechanism responsible for this CDW should be different and that this material realizes the excitonic insulator phase proposed by Walter Kohn. On the other hand, it has also been suggested that the whole phase diagram can be explained by a sufficiently strong electron-phonon coupling. In this work, in order to estimate how close this material is to the pure excitonic insulator instability, we quantify the strength of electron-hole interactions by computing the exciton band structure at the level of hybrid density functional theory, focusing on the monolayer. We find that in a certain range of parameters the indirect gap at $q_{\mathrm{CDW}}$ is significantly reduced by excitonic effects. We discuss the consequences of those results regarding the debate on the physical mechanism responsible for this CDW. Based on the dependence of the calculated exciton binding energies as a function of the mixing parameter of hybrid DFT, we conjecture that a necessary condition for a pure excitonic insulator is that its noninteracting electronic structure is metallic.

cond-mat.str-el↗

arXiv2018

Observation of a nodal chain with Dirac surface states in TiB2

Topological nodal-line semimetals (TNLSMs) are characterized by symmetry-protected band crossings extending along one-dimensional lines in momentum space. The nodal lines exhibit a variety of possible configurations, such as nodal ring, nodal link, nodal chain, and nodal knot. Here, using angle-resolved photoemission spectroscopy, we observe nodal rings in the orthogonal kz = 0 and kx = 0 planes of the Brillouin zone in TiB2. The nodal rings connect with each other on the intersecting line Γ-K of the orthogonal planes, forming a remarkable nodal-chain structure. Furthermore, we observe surface states (SSs) on the (001) cleaved surface, which are consistent with the calculated SSs considering the contribution from both Ti and B terminations. The calculated SSs have novel Dirac-cone-like band structures, which are distinct from the usual drumhead SSs with a single flat band proposed in other TNLSMs.

cond-mat.mtrl-sci↗

arXiv2018

Single-layer $1T'$-MoS$_2$ under electron irradiation from $ab$ $initio$ molecular dynamics

Irradiation with high-energy particles has recently emerged as an effective tool for tailoring the properties of two-dimensional transition metal dichalcogenides. In order to carry out an atomically-precise manipulation of the lattice, a detailed understanding of the beam-induced events occurring at the atomic scale is necessary. Here, we investigate the response of $1T'$-MoS$_2$ to the electron irradiation by $ab$ $initio$ molecular dynamics means. Our simulations suggest that an electron beam with energy smaller than 75 keV does not result in any knock-on damage. The displacement threshold energies are different for the two nonequivalent sulfur atoms in $1T'$-MoS$_2$ and strongly depend on whether the top or bottom chalcogen layer is considered. As a result, a careful tuning of the beam energy can promote the formation of ordered defects in the sample. We further discuss the effect of the electron irradiation in the neighborhood of a defective site, the mobility of the sulfur vacancies created and their tendency to aggregate. Overall, our work provides useful guidelines for the imaging and the defect engineering of $1T'$-MoS$_2$ using electron microscopy.

cond-mat.mtrl-sci↗

arXiv2018

Point defects in the 1$T'$ and 2$H$ phases of single-layer MoS$_2$: A comparative first-principles study

The metastable 1$T'$ phase of layered transition metal dichalcogenides has recently attracted considerable interest due to electronic properties, possible topological electronic phases and catalytic activity. We report a comprehensive theoretical investigation of intrinsic point defects in the 1$T'$ crystalline phase of single-layer molybdenum disulfide (1$T'$-MoS$_2$), and provide comparison to the well-studied semiconducting 2$H$ phase. Based on density functional theory calculations, we explore a large number of configurations of vacancy, adatom and antisite defects and analyse their atomic structure, thermodynamic stability, electronic and magnetic properties. The emerging picture suggests that, under thermodynamic equilibrium, 1$T'$-MoS$_2$ is more prone to hosting lattice imperfections than the 2$H$ phase. More specifically, our findings reveal that the S atoms that are closer to the Mo atomic plane are the most reactive sites. Similarly to the 2$H$ phase, S vacancies and adatoms in 1$T'$-MoS$_2$ are very likely to occur while Mo adatoms and antisites induce local magnetic moments. Contrary to the 2$H$ phase, Mo vacancies in 1$T'$-MoS$_2$ are expected to be an abundant defect due to the structural relaxation that plays a major role in lowering the defect formation energy. Overall, our study predicts that the realization of high-quality flakes of 1$T'$-MoS$_2$ should be carried out under very careful laboratory conditions but at the same time the facile defects introduction can be exploited to tailor physical and chemical properties of this polymorph.

cond-mat.mtrl-sci↗

arXiv2018

Structural and electronic transformation in low-angle twisted bilayer graphene

Experiments on bilayer graphene unveiled a fascinating realization of stacking disorder where triangular domains with well-defined Bernal stacking are delimited by a hexagonal network of strain solitons. Here we show by means of numerical simulations that this is a consequence of a structural transformation of the moiré pattern inherent of twisted bilayer graphene taking place at twist angles $θ$ below a crossover angle $θ^{\star}=1.2^{\circ}$. The transformation is governed by the interplay between the interlayer van der Waals interaction and the in-plane strain field, and is revealed by a change in the functional form of the twist energy density. This transformation unveils an electronic regime characteristic of vanishing twist angles in which the charge density converges, though not uniformly, to that of ideal bilayer graphene with Bernal stacking. On the other hand, the stacking domain boundaries form a distinct charge density pattern that provides the STM signature of the hexagonal solitonic network.

cond-mat.mes-hall↗