324 citations · 1.7k across the 28 of their papers we have counts for
19 papers · 1 filter
Emergence of a non-bulk hexagonal FeS single layer via phase transformation
Affan Safeer, Wejdan Beida, Felix Oberbauer +8
Two-dimensional materials can stabilize crystal structures that are absent from their bulk counterparts, offering opportunities for materials design. Here, we report the synthesis…
MnBr on the graphene on Ir(110) substrate: growth, structure, and super-moirè
Affan Safeer, Oktay Güleryüz, Nicolae Atodiresei +3
Single-layer MnBr is grown on graphene (Gr) supported by Ir(110) and investigated using low-energy electron diffraction, scanning tunneling microscopy, and spectroscopy. The st…
Engineering two-dimensional materials from single-layer NbS
Timo Knispel, Daniela Mohrenstecher, Carsten Speckmann +10
Starting from a single layer of NbS grown on graphene by molecular beam epitaxy, the single unit cell thick 2D materials NbS-2D and NbS-2D are created using…
Molecular order induced charge transfer in a C-topological insulator moiré heterostructure
Ram Prakash Pandeya, Konstantin P. Shchukin, Yannic Falke +9
We synthesize and spectroscopically investigate monolayer C on the topological insulator (TI) BiTe. This C/BiTe heterostructure is characterized by ex…
Novel 2D vanadium sulphides: synthesis, atomic structure engineering and charge density waves
Camiel van Efferen, Joshua Hall, Nicolae Atodiresei +9
Two new ultimately thin vanadium rich 2D materials based on VS2 are created via molecular beam epitaxy and investigated using scanning tunneling microscopy, X-ray photoemission spe…
Enantioselective adsorption on magnetic surfaces
Mohammad Reza Safari, Frank Matthes, Vasile Caciuc +4
From the beginning of molecular theory, the interplay of chirality and magnetism has intrigued scientists. There is still the question if enantiospecific adsorption of chiral molec…
Interface-Assisted Room-Temperature Magnetoresistance in Cu-Phenalenyl-based Magnetic Tunnel Junctions
Neha Jha, Anand Paryar, Tahereh Sadat Parvini +8
Delocalized carbon-based radical species with unpaired spin, such as phenalenyl (PLY) radical, opened avenues for developing multifunctional organic spintronic devices. Here we dev…
Single-crystal graphene on Ir(110)
Stefan Kraus, Felix Huttmann, Jeison Fischer +12
A single-crystal sheet of graphene is synthesized on the low-symmetry substrate Ir(110) by thermal decomposition of CH at 1500 K. Using scanning tunneling microscopy, low-e…
Graphene on Ir(111): Physisorption with chemical modulation
Carsten Busse, Predrag Lazić, Rabie Djemour +9
The non-local van der Waals density functional (vdW-DF) approach is applied to calculate the binding of graphene to Ir(111). The precise agreement of the calculated mean height h =…
Real-space electronic-structure calculations with full-potential all-electron precision for transition-metals
Tomoya Ono, Marcus Heide, Nicolae Atodiresei +3
We have developed an efficient computational scheme utilizing the real-space finite-difference formalism and the projector augmented-wave (PAW) method to perform precise first-prin…
Controlling the Local Spin-Polarization at the Organic-Ferromagnetic Interface
Nicolae Atodiresei, Jens Brede, Predrag Lazic +4
By means of ab initio calculations and spin-polarized scanning tunneling microscopy experiments we show how to manipulate the local spin-polarization of a ferromagnetic surface by…
Spin- and energy-dependent tunneling through a single molecule with intramolecular spatial resolution
Jens Brede, Nicolae Atodiresei, Stefan Kuck +6
We investigate the spin- and energy dependent tunneling through a single organic molecule (CoPc) adsorbed on a ferromagnetic Fe thin film, spatially resolved by low-temperature spi…
First-principles and semi-empirical van der Waals study of thymine on Cu(110) surface
V. Caciuc, N. Atodiresei, P. Lazic +2
In this study we investigated by means of density functional theory calculations the adsorption geometry and bonding mechanism of a single thymine (CHNO) molecule o…
Chemical versus van der Waals Interaction: The Role of the Heteroatom
N. Atodiresei, V. Caciuc, P. Lazic +1
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 adso…
JuNoLo - Julich Non Local code for parallel calculation of vdW-DF nonlocal density functional theory
P. Lazic, N. Atodiresei, M. Alaei +3
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 f…
The nonlocal correlation: A key to the solution of the CO adsorption puzzle
P. Lazic, M. Alaei, N. Atodiresei +3
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 adsor…
Interplay of structure and spin-orbit strength in magnetism of metal-benzene sandwiches: from single molecules to infinite wires
Y. Mokrousov, N. Atodiresei, G. Bihlmayer +2
Based on first-principles density functional theory calculations we explore electronic and magnetic properties of experimentally producible sandwiches and infinite wires made of re…
Vacancy complexes with oversized impurities in Si and Ge
H. Hoehler, N. Atodiresei, K. Schroeder +2
In this paper we examine the electronic and geometrical structure of impurity-vacancy complexes in Si and Ge. Already Watkins suggested that in Si the pairing of Sn with the vacanc…
Cd-vacancy and Cd-interstitial complexes in Si and Ge
H. Hoehler, N. Atodiresei, K. Schroeder +2
The electrical field gradient (EFG), measured e.g. in perturbed angular correlation (PAC) experiments, gives particularly useful information about the interaction of probe atoms li…