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Ab initio calculations of ads...
Density functional theory, lo...
Surface states, band structur...
Structure of clean surfaces
Chemisorption/physisorption: ...
Surface thermodynamics, surfa...
Surface and interface chemist...
Solid surfaces and solid-soli...
Thin film structure and morph...
Diffusion; interface formation
Oxide surfaces
Surface and interface dynamic...
Evaporation and condensation ...
Theories and models of many-e...
III-V semiconductors
Potential energy surfaces for...
Oxidation
Collective excitations
Semiconductor compounds
Total energy and cohesive ene...
1.
Kim Hyun-Jung; Tkatchenko Alexandre; Cho Jun-Hyung; Scheffler Matthias
Benzene adsorbed on Si(001): The role of electron correlation and finite temperature
2.
Zhang Guo-Xu; Tkatchenko Alexandre; Paier Joachim; Appel Heiko; Scheffler Matthias
van der Waals Interactions in Ionic and Semiconductor Solids
3.
Santra Biswajit; Klimeš Jiří; Alfè Dario; Tkatchenko Alexandre; Slater Ben; Michaelides Angelos; Car Roberto; Scheffler Matthias
Hydrogen Bonds and van der Waals Forces in Ice at Ambient and High Pressures
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4.
Fichthorn Kristen A.; Tiwary Yogesh; Hammerschmidt Thomas; Kratzer Peter; Scheffler Matthias
Analytic many-body potential for GaAs(001) homoepitaxy: Bulk and surface properties
5.
Ren Xinguo; Tkatchenko Alexandre; Rinke Patrick; Scheffler Matthias
Beyond the Random-Phase Approximation for the Electron Correlation Energy: The Importance of Single Excitations
6.
Tkatchenko Alexandre; Rossi Mariana; Blum Volker; Ireta Joel; Scheffler Matthias
Unraveling the Stability of Polypeptide Helices: Critical Role of van der Waals Interactions
7.
Wu Hua; Stroppa Alessandro; Sakong Sung; Picozzi Silvia; Scheffler Matthias; Kratzer Peter
Magnetism in C- or N-doped MgO and ZnO: A Density-Functional Study of Impurity Pairs
8.
Hashemifar S. Javad; Kratzer Peter; Scheffler Matthias
Stable structure and magnetic state of ultrathin CrAs films on GaAs(001): A density functional theory study
9.
Yan Qimin; Rinke Patrick; Scheffler Matthias; Van de Walle Chris G.
Role of strain in polarization switching in semipolar InGaN/GaN quantum wells
10.
Havu Paula; Blum Volker; Havu Ville; Rinke Patrick; Scheffler Matthias
Large-scale surface reconstruction energetics of Pt(100) and Au(100) by all-electron density functional theory
11.
Jiang Hong; Gomez-Abal Ricardo I.; Rinke Patrick; Scheffler Matthias
First-principles modeling of localized d states with the GW@LDA+U approach
12.
Hammerschmidt T.; Kratzer P.; Scheffler M.
Erratum: Analytic many-body potential for InAs/GaAs surfaces and nanostructures: Formation energy of InAs quantum dots [Phys. Rev. B 77, 235303 (2008)]
13.
Electronic band structure of zirconia and hafnia polymorphs from the GW perspective
14.
Piccinin Simone; Zafeiratos Spiros; Stampfl Catherine; Hansen Thomas W.; Hävecker Michael; Teschner Detre; Bukhtiyarov Valerii I.; Girgsdies Frank; Knop-Gericke Axel; Schlögl Robert; Scheffler Matthias
Alloy Catalyst in a Reactive Environment: The Example of Ag-Cu Particles for Ethylene Epoxidation
15.
Santra Biswajit; Michaelides Angelos; Scheffler Matthias
Coupled cluster benchmarks of water monomers and dimers extracted from density-functional theory liquid water: The importance of monomer deformations
16.
Strain effects in group-III nitrides: Deformation potentials for AlN, GaN, and InN
17.
Tkatchenko Alexandre; DiStasio Robert A.; Head-Gordon Martin; Scheffler Matthias
Dispersion-corrected Møller–Plesset second-order perturbation theory
18.
Ireta Joel; Scheffler Matthias
Density functional theory study of the conformational space of an infinitely long polypeptide chain
19.
Schnadt Joachim; Knudsen Jan; Hu Xiao Liang; Michaelides Angelos; Vang Ronnie T.; Reuter Karsten; Li Zheshen; Lægsgaard Erik; Scheffler Matthias; Besenbacher Flemming
Experimental and theoretical study of oxygen adsorption structures on Ag(111)
20.
Ren Xinguo; Rinke Patrick; Scheffler Matthias
Exploring the random phase approximation: Application to CO adsorbed on Cu(111)
21.
Richter M.; Carmele A.; Butscher S.; Bücking N.; Milde F.; Kratzer P.; Scheffler M.; Knorr A.
Two-dimensional electron gases: Theory of ultrafast dynamics of electron-phonon interactions in graphene, surfaces, and quantum wells
22.
Carrasco Javier; Michaelides Angelos; Scheffler Matthias
Insight from first principles into the nature of the bonding between water molecules and 4d metal surfaces
23.
Carlsson Johan M.; Hanke Felix; Linic Suljo; Scheffler Matthias
Two-Step Mechanism for Low-Temperature Oxidation of Vacancies in Graphene
24.
Localized and Itinerant States in Lanthanide Oxides United by GW @ ;LDA+U
25.
Hülsen Björn; Scheffler Matthias; Kratzer Peter
Thermodynamics of the Heusler alloy Co2-x;Mn1+xSi; A combined density functional theory and cluster expansion study
26.
Tkatchenko Alexandre; Scheffler Matthias
Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data
27.
Rinke Patrick; Janotti Anderson; Scheffler Matthias; Van de Walle Chris G.
Defect Formation Energies without the Band-Gap Problem: Combining Density-Functional Theory and the GW Approach for the Silicon Self-Interstitial
28.
Santra Biswajit; Michaelides Angelos; Fuchs Martin; Tkatchenko Alexandre; Filippi Claudia; Scheffler Matthias
On the accuracy of density-functional theory exchange-correlation functionals for H bonds in small water clusters. II. The water hexamer and van der Waals interactions
29.
Gómez-Abal Ricardo; Scheffler Matthias; Li Xinzheng; Ambrosch-Draxl Claudia
Influence of the Core-Valence Interaction and of the Pseudopotential Approximation on the Electron Self-Energy in Semiconductors
30.
Hortamani Mahboubeh; Sandratskii Leonid; Kratzer Peter; Mertig Ingrid; Scheffler Matthias
Exchange interactions and critical temperature of bulk and thin films of MnSi: A density functional theory study
31.
Singh Abhishek Kumar; Janotti Anderson; Scheffler Matthias; Van de Walle Chris G.
Sources of Electrical Conductivity in SnO2
32.
Freysoldt Christoph; Eggert Philipp; Rinke Patrick; Schindlmayr Arno; Scheffler Matthias
Screening in two dimensions: GW calculations for surfaces and thin films using the repeated-slab approach
33.
Analytic many-body potential for InAs/GaAs surfaces and nanostructures: Formation energy of InAs quantum dots
34.
Buecking N.; Scheffler M.; Kratzer P.; Knorr A.
Linking density functional and density-matrix theory: Picosecond electron relaxation at the Si(100) surface
35.
Rogal Jutta; Reuter Karsten; Scheffler Matthias
CO oxidation on Pd(100) at technologically relevant pressure conditions: First-principles kinetic Monte Carlo study
36.
Behler Jörg; Reuter Karsten; Scheffler Matthias
Nonadiabatic effects in the dissociation of oxygen molecules at the Al(111) surface
37.
Kitchin John R.; Reuter Karsten; Scheffler Matthias
Alloy surface segregation in reactive environments: First-principles atomistic thermodynamics study of Ag3Pd(111) in oxygen atmospheres
38.
Piccinin Simone; Stampfl Catherine; Scheffler Matthias
First-principles investigation of Ag-Cu alloy surfaces in an oxidizing environment
39.
Rinke Patrick; Winkelnkemper M.; Qteish A.; Bimberg D.; Neugebauer J.; Scheffler M.
Consistent set of band parameters for the group-III nitrides AlN, GaN, and InN
40.
Hortamani Mahbube; Kratzer Peter; Scheffler Matthias
Density-functional study of Mn monosilicide on the Si(111) surface: Film formation versus island nucleation
41.
On the accuracy of density-functional theory exchange-correlation functionals for H bonds in small water clusters: Benchmarks approaching the complete basis set limit
42.
Freysoldt Christoph; Rinke Patrick; Scheffler Matthias
Ultrathin Oxides: Bulk-Oxide-Like Model Surfaces or Unique Films?
43.
Li Bo; Michaelides Angelos; Scheffler Matthias
Density functional theory study of flat and stepped NaCl(001)
44.
Santoprete R.; Kratzer P.; Scheffler M.; Capaz Rodrigo B.; Koiller Belita
Effect of post-growth annealing on the optical properties of InAs/GaAs quantum dots: A tight-binding study
45.
Elastic response of cubic crystals to biaxial strain: Analytic results and comparison to density functional theory for InAs
46.
CO oxidation at Pd(100): A first-principles constrained thermodynamics study
47.
Krause M. R.; Stollenwerk A. J.; Reed J.; LaBella V. P.; Hortamani M.; Kratzer P.; Scheffler M.
Electronic structure changes of Si(001)-(2×1); from subsurface Mn observed by STM
48.
Hu Qing-Miao; Reuter Karsten; Scheffler Matthias
Towards an Exact Treatment of Exchange and Correlation in Materials: Application to the “CO Adsorption Puzzle” and Other Systems
49.
Kratzer Peter; Hashemifar S. Javad; Wu Hua; Hortamani Mahbube; Scheffler Matthias
Transition-metal silicides as materials for magnet-semiconductor heterostructures
50.
Wu Hua; Kratzer Peter; Scheffler Matthias
Density-Functional Theory Study of Half-Metallic Heterostructures: Interstitial Mn in Si
51.
Behler Jörg; Delley Bernard; Reuter Karsten; Scheffler Matthias
Nonadiabatic potential-energy surfaces by constrained density-functional theory
52.
First-Principles Statistical Mechanics Study of the Stability of a Subnanometer Thin Surface Oxide in Reactive Environments: CO Oxidation at Pd(100)
53.
Chakrabarti Aparna; Kratzer Peter; Scheffler Matthias
Surface reconstructions and atomic ordering in InxGa1-x;As(001) films; A density-functional theory study
54.
Qteish Abdallah; Rinke Patrick; Scheffler Matthias; Neugebauer Jörg
Exact-exchange-based quasiparticle energy calculations for the band gap, effective masses, and deformation potentials of ScN
55.
Hedström Magnus; Schindlmayr Arno; Schwarz Günther; Scheffler Matthias
Quasiparticle Corrections to the Electronic Properties of Anion Vacancies at GaAs(110) and InP(110)
56.
Hortamani Mahbube; Kratzer Peter; Wu Hua; Scheffler Matthias
Epitaxy of Mn on Si(001): Adsorption, surface diffusion, and magnetic properties studied by density-functional theory
57.
Rinke P.; Scheffler M.; Qteish A.; Winkelnkemper M.; Bimberg D.; Neugebauer J.
Band gap and band parameters of InN and GaN from quasiparticle energy calculations based on exact-exchange density-functional theory
58.
Yu Dengke; Bonzel H. P.; Scheffler Matthias
Orientation-dependent surface and step energies of Pb from first principles
59.
“Textbook” Adsorption at “Nontextbook” Adsorption Sites; Halogen Atoms on Alkali Halide Surfaces
60.
Schnadt J.; Michaelides A.; Knudsen J.; Vang R. T.; Reuter K.; Lægsgaard E.; Scheffler M.; Besenbacher F.
Revisiting the Structure of the p(4×4); Surface Oxide on Ag(111)
61.
Lorenz Sönke; Scheffler Matthias; Gross Axel
Descriptions of surface chemical reactions using a neural network representation of the potential-energy surface
62.
Behler, Reuter, and Scheffler Reply:
63.
Carlsson Johan M.; Scheffler Matthias
Structural, Electronic, and Chemical Properties of Nanoporous Carbon
64.
Reuter Karsten; Scheffler Matthias
First-principles kinetic Monte Carlo simulations for heterogeneous catalysis: Application to the CO oxidation at RuO2(110)
65.
Kiejna Adam; Kresse Georg; Rogal Jutta; De Sarkar Abir; Reuter Karsten; Scheffler Matthias
Comparison of the full-potential and frozen-core approximation approaches to density-functional calculations of surfaces
66.
Michaelides Angelos; Reuter Karsten; Scheffler Matthias
When seeing is not believing: Oxygen on Ag(111), a simple adsorption system?
67.
Qteish A.; Al-Sharif A. I.; Fuchs M.; Scheffler M.; Boeck S.; Neugebauer J.
Role of semicore states in the electronic structure of group-III nitrides: An exact-exchange study
68.
First-principles study of thin magnetic transition-metal silicide films on Si(001)
69.
Curvature effects on vacancies in nanotubes
70.
Fonin M.; Pentcheva R.; Dedkov Yu. S.; Sperlich M.; Vyalikh D. V.; Scheffler M.; Rüdiger U.; Güntherodt G.
Surface electronic structure of the Fe3O4(100): Evidence of a half-metal to metal transition
71.
Da Silva Juarez L. F.; Stampfl Catherine; Scheffler Matthias
Xe adsorption on metal surfaces: First-principles investigations
72.
Santoprete R.; Koiller Belita; Capaz R. B.; Kratzer P.; Scheffler M.
Strain effects on the Electronic and Optical Properties of InAs/GaAs Quantum Dots: Tight‐binding Study
73.
Ab initio study of transition‐metal silicide films on Si(001)
74.
Todorova Mira; Reuter Karsten; Scheffler Matthias
Density-functional theory study of the initial oxygen incorporation in Pd(111)
75.
Pentcheva R.; Wendler F.; Meyerheim H. L.; Moritz W.; Jedrecy N.; Scheffler M.
Jahn-Teller Stabilization of a “Polar” Metal Oxide Surface; ;Fe3O4(001)
76.
Ratsch C.; Fielicke A.; Kirilyuk A.; Behler J.; von Helden G.; Meijer G.; Scheffler M.
Structure determination of small vanadium clusters by density-functional theory in comparison with experimental far-infrared spectra
77.
Preserving the Half-Metallicity at the Heusler Alloy Co2MnSi(001) Surface: A Density Functional Theory Study
78.
Behler Jörg; Delley Bernard; Lorenz Sönke; Reuter Karsten; Scheffler Matthias
Dissociation of O2 at Al(111): The Role of Spin Selection Rules
79.
Sun Qiang; Reuter Karsten; Scheffler Matthias
Hydrogen adsorption on RuO2(110): Density-functional calculations
80.
Penev E.; Kratzer P.; Scheffler M.
Atomic Structure of the GaAs(001)-c(4×4); Surface; First-Principles Evidence For Diversity of Heterodimer Motifs
81.
Fielicke André; von Helden Gert; Scheffler Matthias; Behler Jörg; Ratsch Christian; Kirilyuk Andrei; Meijer Gerard
Structure Determination of Isolated Metal Clusters via Far-Infrared Spectroscopy
82.
Wu Hua; Hortamani Mahbube; Kratzer Peter; Scheffler Matthias
First-Principles Study of Ferromagnetism in Epitaxial Si-Mn Thin Films on Si(001)
83.
Mi Lee Seung; Lee Sung-Hoon; Scheffler Matthias
Adsorption and diffusion of a Cl adatom on the GaAs(001)-c(8×2);ζ; surface
84.
Penev E.; Stojković S.; Kratzer P.; Scheffler M.
Anisotropic diffusion of In adatoms on pseudomorphic InxGa1-x;As films; First-principles total energy calculations
85.
Thermodynamic stability of PdO surfaces
86.
Lundgren E.; Gustafson J.; Mikkelsen A.; Andersen J. N.; Stierle A.; Dosch H.; Todorova M.; Rogal J.; Reuter K.; Scheffler M.
Kinetic Hindrance during the Initial Oxidation of Pd(100) at Ambient Pressures
87.
Santoprete R.; Koiller Belita; Capaz R. B.; Kratzer P.; Liu Q. K. K.; Scheffler M.
Tight-binding study of the influence of the strain on the electronic properties of InAs/GaAs quantum dots
88.
Li Wei-Xue; Stampfl Catherine; Scheffler Matthias
Insights into the function of silver as an oxidation catalyst by ab initio atomistic thermodynamics
89.
Composition and structure of the RuO2(110) surface in an O2 and CO environment: Implications for the catalytic formation of CO2
90.
Fichthorn Kristen A.; Merrick Michael L.; Scheffler Matthias
Nanostructures at surfaces from substrate-mediated interactions
91.
Scharoch P.; Neugebauer J.; Scheffler M.
Al(111)-(3×;3)R30; On-top versus substitutional adsorption for Rb and K
92.
Effect of a humid environment on the surface structure of RuO2(110)
93.
Neugebauer Jörg; Zywietz Tosja K.; Scheffler Matthias; Northrup John E.; Chen Huajie; Feenstra R. M.
Adatom Kinetics On and Below the Surface: The Existence of a New Diffusion Channel
94.
First-Principles Atomistic Thermodynamics for Oxidation Catalysis: Surface Phase Diagrams and Catalytically Interesting Regions
95.
Subsurface oxygen and surface oxide formation at Ag(111): A density-functional theory investigation
96.
Lee Seung Mi; Lee Sung-Hoon; Scheffler Matthias
Comment on “Anomalous Mobility of Strongly Bound Surface Species; Cl on ;GaAs(001);-;c(8×2);”
97.
Filippi Claudia; Pehlke E.; Kratzer P.; Healy Sorcha B.; Scheffler M.
Quantum Monte Carlo Calculations of H2 Dissociation on Si(001)
98.
Todorova M.; Li W. X.; Ganduglia-Pirovano M. V.; Stampfl C.; Reuter K.; Scheffler M.
Role of Subsurface Oxygen in Oxide Formation at Transition Metal Surfaces
99.
Wang Xiao-Gang; Smith John R.; Scheffler Matthias
Effect of hydrogen on Al2O3/Cu interfacial structure and adhesion
100.
Ganduglia-Pirovano M. Veronica; Reuter Karsten; Scheffler Matthias
Stability of subsurface oxygen at Rh(111)
101.
Fuchs M.; Da Silva J. L. F.; Stampfl C.; Neugebauer J.; Scheffler M.
Cohesive properties of group-III nitrides: A comparative study of all-electron and pseudopotential calculations using the generalized gradient approximation
102.
Erwin Steven C.; Lee Sung-Hoon; Scheffler Matthias
First-principles study of nucleation, growth, and interface structure of Fe/GaAs
103.
Reuter Karsten; Stampfl Catherine; Ganduglia-Pirovano M. Verónica; Scheffler Matthias
Metastable precursors during the oxidation of the Ru(0001) surface
104.
Pentcheva Rossitza; Scheffler Matthias
Initial adsorption of Co on Cu(001): A first-principles investigation
105.
Stampfl Catherine; Scheffler Matthias
Energy barriers and chemical properties in the coadsorption of carbon monoxide and oxygen on Ru(0001)
106.
Oxygen adsorption on Ag(111): A density-functional theory investigation
107.
Kratzer P.; Scheffler M.
Reaction-Limited Island Nucleation in Molecular Beam Epitaxy of Compound Semiconductors
108.
Composition, structure, and stability of RuO2(110) as a function of oxygen pressure
109.
Penev Evgeni; Kratzer Peter; Scheffler Matthias
Effect of strain on surface diffusion in semiconductor heteroepitaxy
110.
Healy Sorcha B.; Filippi Claudia; Kratzer P.; Penev E.; Scheffler M.
Role of Electronic Correlation in the Si(100) Reconstruction: A Quantum Monte Carlo Study
111.
Dohmen Renate; Pichlmeier Jakob; Petersen Max; Wagner Frank; Scheffler Matthias
Parallel FP‐LAPW for Distributed‐Memory Machines
112.
Tatarczyk Krzysztof; Schindlmayr Arno; Scheffler Matthias
Exchange-correlation kernels for excited states in solids
113.
Lizzit S.; Wurth W.; Keller C.; Stichler M.; Scheffler M.; Stampfl C.; Ganduglia-Pirovano M. V.; Reuter K.; Groso A.; Baraldi A.; Menzel D.
Surface core-level shifts of clean and oxygen-covered Ru(0001)
114.
Ganduglia-Pirovano M. V.; Scheffler M.; Baraldi A.; Lizzit S.; Comelli G.; Paolucci G.; Rosei R.
Oxygen-induced Rh 3d5/2 surface core-level shifts on Rh(111)
115.
Márquez J.; Kratzer P.; Geelhaar L.; Jacobi K.; Scheffler M.
Atomic Structure of the Stoichiometric GaAs(114) Surface
116.
Wang Ligen; Kratzer Peter; Scheffler Matthias
Energetics of InAs Thin Films and Islands on the GaAs(001) Substrate
117.
Wang L. G.; Moll N.; Kratzer P.; Scheffler M.
Size, shape, and stability of InAs quantum dots on the GaAs(001) substrate
118.
Groß Axel; Scheffler Matthias
Dynamics of hydrogen dissociation at the sulfur-covered Pd(100) surface
119.
Pentcheva R.; Scheffler M.
Stable and metastable structures of Co on Cu(001): An ab initio study
120.
Liu Q. K. K.; Scheffler M.; Moll N.; Pehlke E.
Equilibrium shapes and energies of coherent strained InP islands
121.
Nouvertné F.; May U.; Bamming M.; Rampe A.; Korte U.; Güntherodt G.; Pentcheva R.; Scheffler M.
Atomic exchange processes and bimodal initial growth of Co/Cu(001)
122.
LaBella V. P.; Kratzer Peter; Thibado P. M.; Bullock D. W.; Yang H.; Scheffler Matthias
Atomic Structure of the GaAs(001) ‐(2×4) ; Surface Resolved Using Scanning Tunneling Microscopy and First-Principles Theory
123.
Ganduglia-Pirovano M. V.; Scheffler M.
Structural and electronic properties of chemisorbed oxygen on Rh(111)
124.
Kratzer P.; Morgan C. G.; Scheffler M.
Model for nucleation in GaAs homoepitaxy derived from first principles
125.
Morgan C. G.; Kratzer P.; Scheffler M.
Arsenic Dimer Dynamics during MBE Growth: Theoretical Evidence for a Novel Chemisorption State of As2 Molecules on GaAs Surfaces
126.
Wang L. G.; Kratzer P.; Scheffler M.; Moll N.
Formation and Stability of Self-Assembled Coherent Islands in Highly Mismatched Heteroepitaxy
127.
Eichler Andreas; Groß Axel; Hafner Jürgen; Scheffler Matthias
Trends in the chemical reactivity of surfaces studied by ab initio quantum-dynamics calculations
128.
Platen J.; Kley A.; Ruggerone P.; Jacobi K.; Setzer C.; Scheffler M.
The importance of high-index surfaces for the morphology of GaAs quantum dots
129.
Zywietz Tosja K.; Neugebauer Jörg; Scheffler Matthias
The adsorption of oxygen at GaN surfaces
130.
Effect of the cluster size in modeling the H2 desorption and dissociative adsorption on Si(001)
131.
Gross Axel; Scheffler Matthias; Mehl Michael J.; Papaconstantopoulos Dimitrios A.
Ab Initio Based Tight-Binding Hamiltonian for the Dissociation of Molecules at Surfaces
132.
Xie Jianjun; de Gironcoli Stefano; Baroni Stefano; Scheffler Matthias
Temperature-dependent surface relaxations of Ag(111)
133.
First-principles calculation of the thermal properties of silver
134.
Kratzer P.; Pehlke E.; Scheffler M.; Raschke M. B.; Höfer U.
Highly Site-Specific H2 Adsorption on Vicinal Si(001) ; Surfaces
135.
Ratsch C.; Scheffler M.
Density-functional theory calculations of hopping rates of surface diffusion
136.
Moll N.; Scheffler M.; Pehlke E.
Influence of surface stress on the equilibrium shape of strained quantum dots
137.
Wang X.-G.; Weiss W.; Shaikhutdinov Sh. K.; Ritter M.; Petersen M.; Wagner F.; Schlögl R.; Scheffler M.
The Hematite (α;-Fe2O3) (0001) Surface; Evidence for Domains of Distinct Chemistry
138.
Zywietz Tosja; Neugebauer Jörg; Scheffler Matthias
Adatom diffusion at GaN (0001) and (0001¯) surfaces
139.
Schwarz G.; Neugebauer J.; Kley A.; Scheffler M.
Electronic and structural properties of vacancies on and below the GaP(110) surface
140.
Wei C. M.; Groß A.; Scheffler M.
Ab initio calculation of the potential energy surface for the dissociation of H2 on the sulfur-covered Pd(100) surface
141.
Schwegmann S.; Seitsonen A. P.; De Renzi V.; Dietrich H.; Bludau H.; Gierer M.; Over H.; Jacobi K.; Scheffler M.; Ertl G.
Oxygen adsorption on the Ru(101¯0) surface; Anomalous coverage dependence
142.
Stampfl C.; Kambe K.; Fasel R.; Aebi P.; Scheffler M.
Theoretical analysis of the electronic structure of the stable and metastable c(2×2); phases of Na on Al(001); Comparison with angle-resolved ultraviolet photoemission spectra
143.
Neugebauer Jörg; Zywietz Tosja; Scheffler Matthias; Northrup John E.; Van de Walle Chris G.
Clean and As-Covered Zinc-Blende GaN (001); Surfaces; Novel Surface Structures and Surfactant Behavior
144.
Xie Jianjun; Scheffler Matthias
Structure and dynamics of Rh surfaces
145.
Gross Axel; Scheffler Matthias
Ab initio quantum and molecular dynamics of the dissociative adsorption of hydrogen on Pd(100)
146.
Fuchs M.; Bockstedte M.; Pehlke E.; Scheffler M.
Pseudopotential study of binding properties of solids within generalized gradient approximations: The role of core-valence exchange correlation
147.
Wagner F.; Laloyaux Th.; Scheffler M.
Errors in Hellmann-Feynman forces due to occupation-number broadening and how they can be corrected
148.
Boisvert Ghyslain; Lewis Laurent J.; Scheffler Matthias
Island morphology and adatom self-diffusion on Pt(111)
149.
Kley Alexander; Ruggerone Paolo; Scheffler Matthias
Novel Diffusion Mechanism on the GaAs(001) Surface: The Role of Adatom-Dimer Interaction
150.
Yu Byung Deok; Scheffler Matthias
Physical origin of exchange diffusion on fcc(100) metal surfaces
151.
Kohler Bernd; Ruggerone Paolo; Scheffler Matthias
Ab initio study of the anomalies in the He-atom-scattering spectra of H/Mo(110) and H/W(110)
152.
Gross Axel; Bockstedte Michel; Scheffler Matthias
Ab Initio Molecular Dynamics Study of the Desorption of D2 from Si(100)
153.
Ab initio study of step formation and self-diffusion on Ag(100)
154.
Stampfl C.; Scheffler M.
Mechanism of efficient carbon monoxide oxidation at Ru(0001)
155.
Role of zero-point effects in catalytic reactions involving hydrogen
156.
Ratsch C.; Seitsonen A. P.; Scheffler M.
Strain dependence of surface diffusion: Ag on Ag(111) and Pt(111)
157.
Ganduglia-Pirovano M. V.; Kudrnovský J.; Scheffler M.
Adlayer Core-Level Shifts of Random Metal Overlayers on Transition-Metal Substrates
158.
Anomalous Behavior of Ru for Catalytic Oxidation: A Theoretical Study of the Catalytic Reaction CO+12O2→;CO2
159.
Stampfl C.; Schwegmann S.; Over H.; Scheffler M.; Ertl G.
Structure and Stability of a High‐Coverage (1×1) Oxygen Phase on Ru(0001)
160.
Moll N.; Pehlke E.; Kley A.; Scheffler M.
GaAs equilibrium crystal shape from first principles
161.
Wilke Steffen; Cohen Morrel H.; Scheffler Matthias
Local Isoelectronic Reactivity of Solid Surfaces
162.
Anisotropy of Growth of the Close‐Packed Surfaces of Silver
163.
Theoretical study of O adlayers on Ru(0001)
164.
Gross and Scheffler Reply
165.
Wilke S.; Scheffler M.
Mechanism of poisoning the catalytic activity of Pd(100) by a sulfur adlayer
166.
Cho Jun-Hyung; Scheffler Matthias
Abinitio pseudopotential study of Fe, Co, and Ni employing the spin‐polarized LAPW approach
167.
Hennig D.; Ganduglia-Pirovano M. V.; Scheffler M.
Adlayer core‐level shifts of admetal monolayers on transition‐metal substrates and their relation to the surface chemical reactivity
168.
Stumpf Roland; Scheffler Matthias
Abinitio calculations of energies and self‐diffusion on flat and stepped surfaces of Al and their implications on crystal growth
169.
Potential‐energy surface for H;2 dissociation over Pd(100)
170.
Petersen M.; Wilke S.; Ruggerone P.; Kohler B.; Scheffler M.
Scattering of rare‐gas atoms at a metal surface; Evidence of anticorrugation of the helium‐atom potential energy surface and the surface electron density
171.
Gross Axel; Wilke Steffen; Scheffler Matthias
Six‐dimensional quantum dynamics of adsorption and desorption of H;2 at Pd(100); Steering and steric effects
172.
Kohler Bernd; Ruggerone Paolo; Wilke Steffen; Scheffler Matthias
Erratum: ‘‘Frustrated H‐Induced Instability of Mo(110)’’ [Phys. Rev. Lett. ;74, 1387 (1995)]
173.
Pankratov Oleg; Scheffler Matthias
Localized excitons and breaking of chemical bonds at III‐V (110) surfaces
174.
Moll N.; Bockstedte M.; Fuchs M.; Pehlke E.; Scheffler M.
Application of generalized gradient approximations: The diamond–β‐tin phase transition in Si and Ge
175.
Hammer B.; Scheffler M.
Local Chemical Reactivity of a Metal Alloy Surface
176.
Burchhardt J.; Nielsen M. M.; Adams D. L.; Lundgren E.; Andersen J. N.; Stampfl C.; Scheffler M.; Schmalz A.; Aminpirooz S.; Haase J.
Formation and structural analysis of a surface alloy: Al(111)–(2×2)‐Na
177.
Frustrated H‐induced instability of Mo(110)
178.
Pehlke E.; Scheffler M.
Theory of adsorption and desorption of H2 /Si(001)
179.
Andersen J. N.; Hennig D.; Lundgren E.; Methfessel M.; Nyholm R.; Scheffler M.
Surface core‐level shifts of some 4;d‐metal single‐crystal surfaces; Experiments and ;abinitio calculations
180.
Gross Axel; Hammer Bjørk; Scheffler Matthias; Brenig Wilhelm
High‐dimensional quantum dynamics of adsorption and desorption of H;2 at Cu(111)
181.
Hammer Bjørk; Scheffler Matthias; Jacobsen Karsten W.; Nørskov Jens K.
Multidimensional potential energy surface for H2 dissociation over Cu(111)
182.
Da¸browski J.; Pehlke E.; Scheffler M.
Relation between atomic structure and surface‐stress anisotropy; Calculations for the clean Si(001) surface
183.
Bormet J.; Neugebauer J.; Scheffler M.
Chemical trends and bonding mechanisms for isloated adsorbates on Al(111)
184.
Kohler B.; Fuchs M.; Freihube K.; Scheffler M.
Comment on ‘‘Local exchange‐correlation functional; Numerical test for atoms and ions’’
185.
Kraft T.; Marcus P. M.; Scheffler M.
Atomic and magnetic structure of fcc Fe/Cu(100)
186.
Heinemann Martina; Scheffler Matthias
Thick sodium overlayers on GaAs(110)
187.
Stampfl C.; Scheffler M.; Over H.; Burchhardt J.; Nielsen M.; Adams D. L.; Moritz W.
LEED structural analysis of Al(111)‐K‐(√3 × √3 );R30°; Identification of stable and metastable adsorption sites
188.
Calculation of the surface stress anisotropy for the buckled Si(001)(1×2) and ;p(2×2) surfaces
189.
Theory of self‐diffusion at and growth of Al(111)
190.
Bound bipolaron at the surface: The negative‐;U behavior of GaAs(110) with adsorbed alkali metals
191.
Oppo Sabrina; Fiorentini Vincenzo; Scheffler Matthias
Theory of adsorption and surfactant effect of Sb on Ag(111)
192.
Evidence for site‐sensitive screening of core holes at the Si and Ge (001) surface
193.
Kraft T.; Marcus P. M.; Methfessel M.; Scheffler M.
Elastic constants of Cu and the instability of its bcc structure
194.
Aristov V. Yu.; Bertolo M.; Maca F.; Jacobi K.; Scheffler M.
Experimental and theoretical investigation of the electronic structure of silver deposited onto InSb(110) at 10 K
195.
Neugebauer Jörg; Scheffler Matthias
Mechanisms of island formation of alkali‐metal adsorbates on Al(111)
196.
Polatoglou H. M.; Methfessel M.; Scheffler M.
Vacancy‐formation energies at the (111) surface and in bulk Al, Cu, Ag, and Rh
197.
Ziegler Christine; Scherz Udo; Scheffler Matthias
Pressure dependence of deep levels of the As antisite, the Ga‐vacancy–As‐interstitial pair, and of the stable and metastable states of ;EL2
198.
Fiorentini Vincenzo; Methfessel Michael; Scheffler Matthias
Electronic and structural properties of GaN by the full‐potential linear muffin‐tin orbitals method; The role of the ;d electrons
199.
Kraft T.; Methfessel M.; van Schilfgaarde M.; Scheffler M.
Effect of substrate‐imposed strain on the growth of metallic overlayers calculated for fcc and hcp iron
200.
Doyen G.; Drakova D.; Scheffler M.
Green‐function theory of scanning tunneling microscopy; Tunnel current and current density for clean metal surfaces
201.
Hubbard correlations and charge transfer at the GaAs(110) surface with alkali adsorbates
202.
Methfessel M.; van Schilfgaarde M.; Scheffler M.
Electronic structure and bonding in the metallocarbohedrene Ti8C12
203.
Adsorbate‐substrate and adsorbate‐adsorbate interactions of Na and K adlayers on Al(111)
204.
Hebenstreit Jörk; Scheffler Matthias
Self‐consistent pseudopotential calculations for sodium adsorption on GaAs(110)
205.
Identification of stable and metastable adsorption sites of K adsorbed on Al(111)
206.
Methfessel M.; Hennig D.; Scheffler M.
Trends of the surface relaxations, surface energies, and work functions of the 4d transition metals
207.
Gonze Xavier; Stumpf Roland; Scheffler Matthias
Analysis of separable potentials
208.
Schmalz A.; Aminpirooz S.; Becker L.; Haase J.; Neugebauer J.; Scheffler M.; Batchelor D. R.; Adams D. L.; Bo☒gh E.
Unusual chemisorption geometry of Na on Al(111)
209.
Alves José Luiz A.; Hebenstreit Jörk; Scheffler Matthias
Calculated atomic structures and electronic properties of GaP, InP, GaAs, and InAs (110) surfaces
210.
Hebenstreit Jörk; Heinemann Martina; Scheffler Matthias
Atomic and electronic structures of GaAs(110) and their alkali‐adsorption‐induced changes
211.
Overhof H.; Scheffler M.; Weinert C. M.
Formation energies, electronic structure, and hyperfine fields of chalcogen point defects and defect pairs in silicon
212.
Gonze Xavier; Käckell Peter; Scheffler Matthias
Ghost states for separable, norm‐conserving, Iab initioP pseudopotentials
213.
Dabrowski Jaroslaw; Scheffler Matthias
Isolated arsenic‐antisite defect in GaAs and the properties of ;EL2
214.
Biernacki Slawomir; Scheffler Matthias
Negative thermal expansion of diamond and zinc‐blende semiconductors
215.
Said Moncef; Máca František; Kambe Kyozaburo; Scheffler Matthias; Christensen Niels Egede
Electronic structure of fcc and bcc close‐packed silver surfaces
216.
Theoretical evidence for an optically inducible structural transition of the isolated As antisite in GaAs: Identification and explanation of EL2?
38
Kratzer, Peter
26
Reuter, Karsten
14
Rinke, Patrick
11
Stampfl, Catherine
Pehlke, E
Neugebauer, Jörg
10
Michaelides, Angelos
8
Tkatchenko, Alexandre
6
Wu, Hua
Moll, N
Ruggerone, Paolo
Rogal, Jutta
Behler, Jörg
Ganduglia-Pirovano, M. Verónica
Hortamani, Mahbube