233 citations · 2.6k across the 37 of their papers we have counts for
27 papers · 1 filter
Long-Lived Interlayer Excitons and Type-II Band Alignment in Janus MoTe2/CrSBr van der Waals Heterostructures
Mohammad Ali Mohebpour, Peter C Sherrell, Catherine Stampfl +2
Identifying two-dimensional heterostructures with exceptional electronic and optical properties remains an active area of research in advanced optoelectronics. Here, we present a c…
Band-gap engineering, magnetic behavior and Dirac-semimetal character in the MoSi2N4 nanoribbon with armchair and zigzag edges
A. Bafekry, M. Faraji, C. Stampfl +5
Motivated by the recent successful formation of the MoSi2N4 monolayer [Hong et al., Sci. 369, 670 (2020)], the structural, electronic and magnetic properties of MoSi2N4 nanoribbons…
van der Waals forces control the internal chemical structure of monolayers within ABP2X6 lamellar materials
Sherif Abdulkader Tawfik, Jeffrey R. Reimers, Catherine Stampfl +1
Following the recent demonstration that van der Waals forces control the ferroelectric ordering of layers within nanoflakes and bulk samples of CuBiP2Se6 and CuInP2S6, it is demons…
Superconductivity in intercalated buckled two-dimensional materials: KGe
Sherif Abdulkader Tawfik, Catherine Stampfl, Michael J. Ford
Germanene has emerged as a novel two-dimensional material with various interesting properties and applications. Here we report the possibility of superconductivity in a stable pota…
Evaluation of van der Waals density functionals for layered materials
Sherif Abdulkader Tawfik, Tim Gould, Catherine Stamp +1
In 2012, Bjorkman et al. posed the question "Are we van der Waals ready?" [J. Phys.: Condens. Matter, 2012, 24, 424218] about the ability of ab initio modelling to reproduce van de…
First principles investigation of quantum emission from hBN defects
Sherif Abdulkader Tawfik, Sajid Ali, Marco Fronzi +6
Hexagonal boron nitride (hBN) has recently emerged as a fascinating platform for room-temperature quantum photonics due to the discovery of robust visible light single-photon emitt…
Near-perfect spin filtering and negative differential resistance in an Fe(II)S complex
Sherif Abdulkader Tawfik, Leigh Weston, X. Y. Cui +2
Density functional theory and nonequilibrium Green's function calculations have been used to explore spin-resolved transport through the high-spin state of an iron(II)sulfur single…
Unraveling the origins of conduction band valley degeneracies in Mg2Si-1xSnx thermoelectrics
Chang-Eun Kim, Aloysius Soon, Catherine Stampfl
To better understand and enhance the thermoelectric efficiency of a new class of Mg-based thermoelectrics, using hybrid density-functional theory, we study the microscopic origins…
Multiferroic crossover in perovskite oxides
Leigh Weston, Xiangyuan Cui, Simon P. Ringer +1
Recently, the perovskite BiCoO has been shown experimentally to be isostructural with PbTiO, while simultaneously the Co ion has a high spin ground state with…
Re-visiting the O/Cu(111) system -- When metastable surface oxides could become an issue!
Norina. A. Richter, Chang-Eun Kim, Catherine Stampfl +1
Surface oxidation processes are crucial for the functionality of Cu-based catalytic systems used for methanol synthesis, partial oxidation of methanol or the water-gas shift reacti…
Stacking-dependent energetics and electronic structure of ultrathin polymorphic VVI topological insulator nanofilms
Can Li, Torben Winzer, Aron Walsh +3
Topological insulators represent a paradigm shift in surface physics. The most extensively studied BiSe-type topological insulators exhibit layered structures, wherein neig…
CHx adsorption (x=1-4) and thermodynamic stability on CeO2(111) surface: A first-principles investigation
Marco Fronzi, Simone Piccinin, Bernard Delley +2
We present an ab initio investigation of the interaction between methane, its dehydrogenated forms and the cerium oxide surface. In particular, the stoichiometric CeO2(111) surface…
Ag-Cu alloy surfaces in an oxidizing environment: a first-principles study
Simone Piccinin, Catherine Stampfl, Matthias Scheffler
Recent experiments on model catalysts have shown that Ag-Cu alloys have improved selectivity with respect to pure silver for ethylene epoxidation. In this paper we review our first…
First-principles investigation of Ag-Cu alloy surfaces in an oxidizing environment
Simone Piccinin, Catherine Stampfl, Matthias Scheffler
In this paper we investigate by means of first-principles density functional theory calculations the (111) surface of the Ag-Cu alloy under varying conditions of pressure of the su…
Insights into the function of silver as an oxidation catalyst by ab initio, atomistic thermodynamics
Wei-Xue Li, Catherine Stampfl, Matthias Scheffler
To help understand the high activity of silver as an oxidation catalyst, e.g., for the oxidation of ethylene to epoxide and the dehydrogenation of methanol to formaldehyde, the int…
Why is a noble metal catalytically active? The role of the O-Ag interaction in the function of silver as an oxidation catalyst
Wei-Xue Li, Catherine Stampfl, Matthias Scheffler
Extensive density-functional theory calculations, and taking into account temperature and pressure, affords a comprehensive picture of the behavior and interaction of oxygen and Ag…
Sub-surface Oxygen and Surface Oxide Formation at Ag(111): A Density-functional Theory Investigation
Wei-Xue Li, Catherine Stampfl, Matthias Scheffler
To help provide insight into the remarkable catalytic behavior of the oxygen/silver system for heterogeneous oxidation reactions, purely sub-surface oxygen, and structures involvin…
Adsorption of Xe atoms on metal surfaces: New insights from first-principles calculations
Juarez L. F. Da Silva, Catherine Stampfl, Matthias Scheffler
The adsorption of rare gases on metal surfaces serve as the paradigm of weak adsorption where it is typically assumed that the adsorbate occupies maximally coordinated hollow sites…
Metastable precursors during the oxidation of the Ru(0001) surface
Karsten Reuter, M. Veronica Ganduglia-Pirovano, Catherine Stampfl +1
Using density-functional theory, we predict that the oxidation of the Ru(0001) surface proceeds via the accumulation of sub-surface oxygen in two-dimensional islands between the fi…
Surface Core Level Shifts of Clean and Oxygen Covered Ru(0001)
S. Lizzit, A. Baraldi, A. Groso +8
We have performed high resolution XPS experiments of the Ru(0001) surface, both clean and covered with well-defined amounts of oxygen up to 1 ML coverage. For the clean surface we…
Theory of Adsorption on Metal Substrates
M. Scheffler, C. Stampfl
Contents: 5.1 Introduction 5.2 Concepts and definitions 5.3 The tight-binding picture of bonding 5.4 Adsorption of isolated adatoms 5.5 Alkali-metal adsorption: the traditional pic…
Towards a first-principles theory of surface thermodynamics and kinetics
C. Stampfl, H. J. Kreuzer, S. H. Payne +2
Understanding of the complex behavior of particles at surfaces requires detailed knowledge of both macroscopic and microscopic processes that take place; also certain processes dep…
Density-functional theory study of the catalytic oxidation of CO over transition metal surfaces
C. Stampfl, M. Scheffler
In recent years due to improvements in calculation methods and increased computer power, it has become possible to perform first-principles investigations for ``simple'' chemical r…
Coadsorption of CO and O on Ru(0001): A structural analysis by density functional theory
C. Stampfl, M. Scheffler
Knowledge of the atomic geometry of a surface is a prerequisite for any detailed understanding of the surface's electronic structure and chemical properties. Previous studies have…