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P. Lazic

Publications and source records attributed to P. Lazic.

14 recordsLinked to original sources

Resonant inelastic x-ray scattering probes the electron-phonon coupling in the spin-liquid kappa-(BEDT-TTF)2Cu2(CN)3

Resonant inelastic x-ray scattering at the N K edge reveals clearly resolved harmonics of the anion plane vibrations in the kappa-(BEDT-TTF)2Cu2(CN)3 spin-liquid insulator. Tuning the incoming light energy at the K edge of two distinct N sites permits to excite different sets of phonon modes. Cyanide CN stretching mode is selected at the edge of the ordered N sites which are more strongly connected to the BEDT-TTF molecules, while positionally disordered N sites show multi-mode excitation. Combining measurements with calculations on an anion plane cluster permits to estimate the sitedependent electron-phonon coupling of the modes related to nitrogen excitation.

cond-mat.mtrl-sci

Proximity band structure and spin textures on both sides of topological-insulator/ferromagnetic-metal interface and their transport probes

The control of recently observed spintronic effects in topological-insulator/ferromagnetic-metal (TI/FM) heterostructures is thwarted by the lack of understanding of band structure and spin texture around their interfaces. Here we combine density functional theory with Green's function techniques to obtain the spectral function at any plane passing through atoms of Bi$_2$Se$_3$ and Co or Cu layers comprising the interface. In contrast to widely assumed but thinly tested Dirac cone gapped by the proximity exchange field, we find that the Rashba ferromagnetic model describes the spectral function on the surface of Bi$_2$Se$_3$ in contact with Co near the Fermi level $E_F^0$, where circular and snowflake-like constant energy contours coexist around which spin locks to momentum. The remnant of the Dirac cone is hybridized with evanescent wave functions injected by metallic layers and pushed, due to charge transfer from Co or Cu layers, few tenths of eV below $E_F^0$ for both Bi$_2$Se$_3$/Co and Bi$_2$Se$_3$/Cu interfaces while hosting distorted helical spin texture wounding around a single circle. These features explain recent observation [K. Kondou {\em et al.}, Nat. Phys. {\bf 12}, 1027 (2016)] of sensitivity of spin-to-charge conversion signal at TI/Cu interface to tuning of $E_F^0$. Interestingly, three monolayers of Co adjacent to Bi$_2$Se$_3$ host spectral functions very different from the bulk metal, as well as in-plane spin textures signifying the spin-orbit proximity effect. We predict that out-of-plane tunneling anisotropic magnetoresistance in vertical heterostructure Cu/Bi$_2$Se$_3$/Co, where current flowing perpendicular to its interfaces is modulated by rotating magnetization from parallel to orthogonal to current flow, can serve as a sensitive probe of spin texture residing at $E_F^0$.

cond-mat.mes-hall

Lattice vibrations of the charge-transfer salt $κ$-(BEDT-TTF)$_2$Cu$_2$(CN)$_{3}$: novel interpretation of the electrodynamic response in a spin-liquid compound

The dimer Mott insulator $κ$-(BEDT-TTF)$_2$Cu$_2$(CN)$_3$ exhibits unusual electrodynamic properties. Numerical investigations of the electronic ground state and the molecular and lattice vibrations reveal the importance of the Cu$_2$(CN)$_3^-$ anion network coupled to the BEDT-TTF molecules: The threefold cyanide coordination of copper and linkage isomerism in the anion structure cause a loss of symmetry, frustration, disorder, and domain formation. Our findings consistently explain the temperature and polarization-dependent THz and infrared measurements, reinforce the understanding of dielectric properties and have important implications for the quantum spin-liquid state, which should be treated beyond two-dimensional, purely electronic models.

cond-mat.str-el

Fermi arcs and pseudogap emerging from dimensional crossover at the Fermi surface in La$_{2-x}$Sr$_x$CuO$_4$

The doping mechanism and realistic Fermi surface (FS) evolution of La$_{2-x}$Sr$_x$CuO$_4$ (LSCO) are modelled within an extensive ab-initio framework including advanced band-unfolding techniques. We show that ordinary Kohn-Sham DFT+U can reproduce the observed metal-insulator transition, when not restricted to the paramagnetic solution space. Arcs are self-doped by orbital charge transfer within the Cu-O planes, while the introduced Sr charge is strongly localized. Arc protection and the inadequacy of the rigid-band picture are consequences of a rapid change in orbital symmetry at the Fermi energy: the material undergoes a dimensional crossover along the Fermi surface, between the nodal (2D) and antinodal (3D) regions. In LSCO, this crossover accounts for FS arcs, the antinodal pseudogap, and insulating behavior in $c$-axis conductivity, all ubiquitous phenomena in high-T$_c$ cuprates. Ligand Coulomb integrals involving out-of-plane sites are principally responsible for the most striking effects observed by ARPES in LSCO.

cond-mat.mtrl-sci

Graphyne on metallic surfaces: an improved graphene

We showed how a structural modification of graphene, which gives a carbon allotrope graphyne, can induce an energy gap at the K point of the Brillouin zone. Upon adsorption on metallic surfaces, the same mechanism is responsible for the further modification of the energy gap which occurs via the charge transfer mechanism. We performed the calculation based on the density functional theory with the novel non-local vdW-DF correlation of the adsorption of graphyne on Cu(111), Ni(111) and Co(0001) surfaces and showed the dependence of the gap change on the charge transfer in the system. The binding of graphyne appears to be stronger than of graphene on the same surfaces.

cond-mat.mes-hall

The mechanism of caesium intercalation of graphene

Properties of many layered materials, including copper- and iron-based superconductors, topological insulators, graphite and epitaxial graphene can be manipulated by inclusion of different atomic and molecular species between the layers via a process known as intercalation. For example, intercalation in graphite can lead to superconductivity and is crucial in the working cycle of modern batteries and supercapacitors. Intercalation involves complex diffusion processes along and across the layers, but the microscopic mechanisms and dynamics of these processes are not well understood. Here we report on a novel mechanism for intercalation and entrapment of alkali-atoms under epitaxial graphene. We find that the intercalation is adjusted by the van der Waals interaction, with the dynamics governed by defects anchored to graphene wrinkles. Our findings are relevant for the future design and application of graphene-based nano-structures. Similar mechanisms can also play a role for intercalation of layered materials.

cond-mat.mes-hall

Solving for Micro- and Macro- Scale Electrostatic Configurations Using the Robin Hood Algorithm

We present a novel technique by which highly-segmented electrostatic configurations can be solved. The Robin Hood method is a matrix-inversion algorithm optimized for solving high density boundary element method (BEM) problems. We illustrate the capabilities of this solver by studying two distinct geometry scales: (a) the electrostatic potential of a large volume beta-detector and (b) the field enhancement present at surface of electrode nano-structures. Geometries with elements numbering in the O(10^5) are easily modeled and solved without loss of accuracy. The technique has recently been expanded so as to include dielectrics and magnetic materials.

physics.comp-ph

New approach to 3D electrostatic calculations for micro-pattern detectors

We demonstrate practically approximation-free electrostatic calculations of micromesh detectors that can be extended to any other type of micropattern detectors. Using newly developed Boundary Element Method called Robin Hood Method we can easily handle objects with huge number of boundary elements (hundreds of thousands) without any compromise in numerical accuracy. In this paper we show how such calculations can be applied to Micromegas detectors by comparing electron transparencies and gains for four different types of meshes. We demonstrate inclusion of dielectric material by calculating the electric field around different types of dielectric spacers.

physics.ins-det

Graphene on Ir(111) surface: From van der Waals to strong bonding

We calculate the properties of a graphene monolayer on the Ir(111) surface, using the model in which the periodicities of the two structures are assumed equal, instead of the observed slight mismatch which leads to a large superperiodic unit cell. We use the Density Functional Theory approach supplemented by the recently developed vdW-DF nonlocal correlation functional. The latter is essential for treating the van der Waals interaction, which is crucial for the adsorption distances and energies of the rather weakly bound graphene. When additional iridium atoms are put on top of graphene, the electronic structure of C atoms acquires the sp3 character and strong bonds with the iridium atoms are formed. We discuss the validity of the approximations used, and the relevance for other graphene-metal systems.

cond-mat.mes-hall

Chemical versus van der Waals Interaction: The Role of the Heteroatom

We performed first-principles calculations aimed to investigate the role of an heteroatom like N in the chemical and the long-range van der Waals (vdW) interactions for a flat adsorption of several pi-conjugated molecules on the Cu(110) surface. Our study reveals that the alignment of the molecular orbitals at adsorbate-substrate interface depends on the number of heteroatoms. As a direct consequence, the molecule-surface vdW interactions involve not only pi-like orbitals which are perpendicular to the molecular plane but also sigma-like orbitals delocalized in the molecular plane.

cond-mat.mtrl-sci

First-principles and semi-empirical van der Waals study of thymine on Cu(110) surface

In this study we investigated by means of density functional theory calculations the adsorption geometry and bonding mechanism of a single thymine (C$_5$H$_6$N$_2$O$_2$) molecule on Cu(110) surface. In the most stable energetic configuration, the molecular plane is oriented perpendicular to substrate along the $[1\bar{1}0]$ direction. For this adsorption geometry, the thymine molecule interacts with the surface via a deprotonated nitrogen atom and two oxygen ones such that the bonding mechanism involves a strong hybridization between the highest occupied molecular orbitals (HOMOs) and the d-states of the substrate. In the case of a parallel adsorption geometry, the long-range van der Waals interactions play an important role on both the molecule-surface geometry and adsorption energy. Their specific role was analyzed by means of a semi-empirical and the seamless methods. In particular, for a planar configuration, the inclusion of the dispersion effects dramatically changes the character of the adsorption process from physisorption to chemisorption. Finally, we predict the real-space topography of the molecule-surface interface by simulating scanning tunneling microscopy (STM) images. From these simulations we anticipate that only certain adsorption geometries can be imaged in STM experiments.

cond-mat.mtrl-sci

The nonlocal correlation: A key to the solution of the CO adsorption puzzle

We study the chemisorption of CO molecule into sites of different coordination on (111) surfaces of late 4d and 5d transition metals. In an attempt to solve the well-known CO adsorption puzzle we have applied the relatively new vdW-DF theory of nonlocal correlation. The application of the vdW-DF functional in all considered cases improves or completely solves the discrepancies of the adsorption site preference and improves the value of the adsorption energy. By introducing a cutoff distance for nonlocal interaction we pinpoint the length scale at which the correlation plays a major role in the systems considered.

cond-mat.mtrl-sci

JuNoLo - Julich Non Local code for parallel calculation of vdW-DF nonlocal density functional theory

Nowadays the state of the art Density Functional Theory (DFT) codes are based on local (LDA) or semilocal (GGA) energy functionals. Recently the theory of a truly nonlocal energy functional has been developed. It has been used mostly as a post DFT calculation approach, i.e. by applying the functional on the charge density calculated using any standard DFT code, thus obtaining a new improved value for the total energy of the system. Nonlocal calculation is computationally quite expensive and scales as N^2 where N is the number of points in which charge density is defined, and a massively parallel calculation is essential for a wider applicability of the new approach. In this article we present a code which acomplishes this goal.

cond-mat.mtrl-sci

Relaxation and reconstruction on (111) surfaces of Au, Pt, and Cu

We have theoretically studied the stability and reconstruction of (111) surfaces of Au, Pt, and Cu. We have calculated the surface energy, surface stress, interatomic force constants, and other relevant quantities by ab initio electronic structure calculations using the density functional theory (DFT), in a slab geometry with periodic boundary conditions. We have estimated the stability towards a quasi-one-dimensional reconstruction by using the calculated quantities as parameters in a one-dimensional Frenkel-Kontorova model. On all surfaces we have found an intrinsic tensile stress. This stress is large enough on Au and Pt surfaces to lead to a reconstruction in which a denser surface layer is formed, in agreement with experiment. The experimentally observed differences between the dense reconstruction pattern on Au(111) and a sparse structure of stripes on Pt(111) are attributed to the details of the interaction potential between the first layer of atoms and the substrate.

cond-mat