Publications

2019

Absolute band alignment at semiconductor-water interfaces using explicit and implicit descriptions for liquid water

N. G. Hoermann; Z. Guo; F. Ambrosio; O. Andreussi; A. Pasquarello et al. 

Npj Computational Materials. 2019-10-11. Vol. 5, p. 100. DOI : 10.1038/s41524-019-0238-4.

Picture of the wet electron: a localized transient state in liquid water

M. Pizzochero; F. Ambrosio; A. Pasquarello 

Chemical Science. 2019-08-21. Vol. 10, num. 31, p. 7442-7448. DOI : 10.1039/c8sc05101a.

Defect Formation Energies of Interstitial C, Si, and Ge Impurities in beta-Ga2O3

A. Bouzid; A. Pasquarello 

Physica Status Solidi-Rapid Research Letters. 2019-08-01. Vol. 13, num. 8, p. 1800633. DOI : 10.1002/pssr.201800633.

Effect of the Solvent on the Oxygen Evolution Reaction at the TiO2-Water Interface

P. Gono; F. Ambrosio; A. Pasquarello 

Journal Of Physical Chemistry C. 2019-08-01. Vol. 123, num. 30, p. 18467-18474. DOI : 10.1021/acs.jpcc.9b05015.

Reaction pathway of oxygen evolution on Pt(111) revealed through constant Fermi level molecular dynamics

A. Bouzid; P. Gono; A. Pasquarello 

Journal of Catalysis. 2019-07-01. Vol. 375, p. 135-139. DOI : 10.1016/j.jcat.2019.05.025.

Adjustable potential probes for band-gap predictions of extended systems through nonempirical hybrid functionals

T. Bischoff; I. Reshetnyak; A. Pasquarello 

Physical Review B. 2019-05-31. Vol. 99, num. 20, p. 201114. DOI : 10.1103/PhysRevB.99.201114.

Electron and Hole Polarons at the BiVO4-Water Interface

J. Wiktor; A. Pasquarello 

ACS Applied Materials & Interfaces. 2019-05-22. Vol. 11, num. 20, p. 18423-18426. DOI : 10.1021/acsami.9b03566.

Extrinsic Defects in Amorphous Oxides: Hydrogen, Carbon, and Nitrogen Impurities in Alumina

Z. Guo; F. Ambrosio; A. Pasquarello 

Physical Review Applied. 2019-02-15. Vol. 11, num. 2, p. 024040. DOI : 10.1103/PhysRevApplied.11.024040.

Oxide versus Nonoxide Cathode Materials for Aqueous Zn Batteries: An Insight into the Charge Storage Mechanism and Consequences Thereof

P. Oberholzer; E. Tervoort; A. Bouzid; A. Pasquarello; D. Kundu 

Acs Applied Materials & Interfaces. 2019-01-09. Vol. 11, num. 1, p. 674-682. DOI : 10.1021/acsami.8b16284.

Alignment of energy levels in amorphous oxides and at semiconductor-water interfaces

Z. Guo / A. Pasquarello (Dir.)  

Lausanne, EPFL, 2019. 

2018

Reactivity and energy level of a localized hole in liquid water

F. Ambrosio; A. Pasquarello 

Physical Chemistry Chemical Physics. 2018-12-28. Vol. 20, num. 48, p. 30281-30289. DOI : 10.1039/c8cp03682a.

Sizable Excitonic Effects Undermining the Photocatalytic Efficiency of beta-Cu2V2O7

J. Wiktor; I. Reshetnyak; M. Strach; M. Scarongella; R. Buonsanti et al. 

Journal Of Physical Chemistry Letters. 2018-10-04. Vol. 9, num. 19, p. 5698-5703. DOI : 10.1021/acs.jpclett.8b02323.

Mechanism suppressing charge recombination at iodine defects in CH3NH3PbI3 by polaron formation

J. Wiktor; F. Ambrosio; A. Pasquarello 

Journal Of Materials Chemistry A. 2018-09-21. Vol. 6, num. 35, p. 16863-16867. DOI : 10.1039/c8ta06466k.

Surface Polarons Reducing Overpotentials in the Oxygen Evolution Reaction

P. Gono; J. Wiktor; F. Ambrosio; A. Pasquarello 

ACS CATALYSIS. 2018. Vol. 8, num. 7, p. 5847-5851. DOI : 10.1021/acscatal.8b01120.

Role of Polarons in Water Splitting: The Case of BiVO4

J. Wiktor; F. Ambrosio; A. Pasquarello 

ACS ENERGY LETTERS. 2018. Vol. 3, num. 7, p. 1693-1697. DOI : 10.1021/acsenergylett.8b00938.

pH-Dependent Surface Chemistry from First Principles: Application to the BiVO4(010)-Water Interface

F. Ambrosio; J. Wiktor; A. Pasquarello 

ACS APPLIED MATERIALS AND INTERFACES. 2018. Vol. 10, num. 12, p. 10011-10021. DOI : 10.1021/acsami.7b16545.

pH-Dependent Catalytic Reaction Pathway for Water Splitting at the BiVO4-Water Interface from the Band Alignment

F. Ambrosio; J. Wiktor; A. Pasquarello 

ACS ENERGY LETTERS. 2018. Vol. 3, num. 4, p. 829-834. DOI : 10.1021/acsenergylett.8b00104.

Partial vibrational density of states for amorphous solids from inelastic neutron scattering

D. Whittaker; L. Giacomazzi; D. Adroja; S. Bennington; A. Pasquarello et al. 

Physical Review B. 2018. Vol. 98, num. 6. DOI : 10.1103/PhysRevB.98.064205.

Origin of low electron-hole recombination rate in metal halide perovskites

F. Ambrosio; J. Wiktor; F. De Angelis; A. Pasquarello 

ENERGY AND ENVIRONMENTAL SCIENCE. 2018. Vol. 11, num. 1, p. 101-105. DOI : 10.1039/c7ee01981e.

Organic Cathode for Aqueous Zn-Ion Batteries: Taming a Unique Phase Evolution toward Stable Electrochemical Cycling

D. Kundu; P. Oberholzer; C. Glaros; A. Bouzid; E. Tervoort et al. 

CHEMISTRY OF MATERIALS. 2018. Vol. 30, num. 11, p. 3874-3881. DOI : 10.1021/acs.chemmater.8b01317.

Nonempirical hybrid functionals for band gaps and polaronic distortions in solids

G. Miceli; W. Chen; I. Reshetnyak; A. Pasquarello 

Physical Review B. 2018. Vol. 97, num. 12. DOI : 10.1103/PhysRevB.97.121112.

Nonempirical dielectric-dependent hybrid functional with range separation for semiconductors and insulators

W. Chen; G. Miceli; G. Rignanese; A. Pasquarello 

PHYSICAL REVIEW MATERIALS. 2018. Vol. 2, num. 7. DOI : 10.1103/PhysRevMaterials.2.073803.

Hole diffusion across leaky amorphous TiO2 coating layers for catalytic water splitting at photoanodes

Z. Guo; F. Ambrosio; A. Pasquarello 

JOURNAL OF MATERIALS CHEMISTRY A. 2018. Vol. 6, num. 25, p. 11804-11810. DOI : 10.1039/c8ta02179a.

Comment on “Fundamental Resolution of Difficulties in the Theory of Charged Point Defects in Semiconductors”

W. Chen; A. Pasquarello 

Physical Review Letters. 2018. Vol. 120, num. 3. DOI : 10.1103/PhysRevLett.120.039603.

Atomic-Scale Simulation of Electrochemical Processes at Electrode/Water Interfaces under Referenced Bias Potential

A. Bouzid; A. Pasquarello 

JOURNAL OF PHYSICAL CHEMISTRY LETTERS. 2018. Vol. 9, num. 8, p. 1880-1884. DOI : 10.1021/acs.jpclett.8b00573.

Alignment of Redox Levels at Semiconductor-Water Interfaces

Z. Guo; F. Ambrosio; W. Chen; P. Gono; A. Pasquarello 

CHEMISTRY OF MATERIALS. 2018. Vol. 30, num. 1, p. 94-111. DOI : 10.1021/acs.chemmater.7b02619.

Absolute Energy Levels of Liquid Water

F. Ambrosio; Z. Guo; A. Pasquarello 

JOURNAL OF PHYSICAL CHEMISTRY LETTERS. 2018. Vol. 9, num. 12, p. 3212-3216. DOI : 10.1021/acs.jpclett.8b00891.

2017

Note: Assessment of the SCAN+rVV10 functional for the structure of liquid water

J. Wiktor; F. Ambrosio; A. Pasquarello 

Journal Of Chemical Physics. 2017. Vol. 147, num. 21, p. 216101. DOI : 10.1063/1.5006146.

Comprehensive modeling of the band gap and absorption spectrum of BiVO4

J. Wiktor; I. Reshetnyak; F. Ambrosio; A. Pasquarello 

Physical Review Materials. 2017. Vol. 1, num. 2, p. 022401. DOI : 10.1103/PhysRevMaterials.1.022401.

Predictive Determination of Band Gaps of Inorganic Halide Perovskites

J. Wiktor; U. Rothlisberger; A. Pasquarello 

The Journal of Physical Chemistry Letters. 2017. Vol. 8, num. 22, p. 5507-5512. DOI : 10.1021/acs.jpclett.7b02648.

Migration of Mg and other interstitial metal dopants in GaN

G. Miceli; A. Pasquarello 

Physica Status Solidi-Rapid Research Letters. 2017. Vol. 11, num. 7, p. 1700081. DOI : 10.1002/pssr.201700081.

Accuracy of GW for calculating defect energy levels in solids

W. Chen; A. Pasquarello 

Physical Review B. 2017. Vol. 96, num. 2, p. 020101. DOI : 10.1103/PhysRevB.96.020101.

Identification of Semiconductor Defects through Constant-Fermi-Level Ab Initio Molecular Dynamics: Application to GaAs

A. Bouzid; A. Pasquarello 

Physical Review Applied. 2017. Vol. 8, num. 1, p. 014010. DOI : 10.1103/PhysRevApplied.8.014010.

Partial Molar Volumes of Aqua Ions from First Principles

J. Wiktor; F. Bruneval; A. Pasquarello 

Journal Of Chemical Theory And Computation. 2017. Vol. 13, num. 8, p. 3427-3431. DOI : 10.1021/acs.jctc.7b00474.

Redox Levels through Constant Fermi-Level ab Initio Molecular Dynamics

A. Bouzid; A. Pasquarello 

Journal Of Chemical Theory And Computation. 2017. Vol. 13, num. 4, p. 1769-1777. DOI : 10.1021/acs.jctc.6b01232.

Electronic Levels of Excess Electrons in Liquid Water

F. Ambrosio; G. Miceli; A. Pasquarello 

Journal Of Physical Chemistry Letters. 2017. Vol. 8, num. 9, p. 2055-2059. DOI : 10.1021/acs.jpclett.7b00699.

Oxygen DX center in In0.17Al0.83N: Nonradiative recombination and persistent photoconductivity

R. Meli; G. Miceli; A. Pasquarello 

Applied Physics Letters. 2017. Vol. 110, num. 7, p. 072101. DOI : 10.1063/1.4975934.

Nature of electron trap states under inversion at In0.53Ga0.47As/Al2O3 interfaces

D. Colleoni; G. Pourtois; A. Pasquarello 

Applied Physics Letters. 2017. Vol. 110, num. 11, p. 111602. DOI : 10.1063/1.4977980.

Electronic and structural characterization of barrier-type amorphous aluminium oxide

F. Evangelisti; M. Stiefel; O. Guseva; R. P. Nia; R. Hauert et al. 

Electrochimica Acta. 2017. Vol. 224, p. 503-516. DOI : 10.1016/j.electacta.2016.12.090.

2016

Absolute deformation potentials of two-dimensional materials

J. Wiktor; A. Pasquarello 

Physical Review B. 2016. Vol. 94, num. 24, p. 245411. DOI : 10.1103/PhysRevB.94.245411.

Ab initio Electronic Structure of Liquid Water

W. Chen; F. Ambrosio; G. Miceli; A. Pasquarello 

Physical Review Letters. 2016. Vol. 117, p. 186401. DOI : 10.1103/PhysRevLett.117.186401.

Liquid Water through Density-Functional Molecular Dynamics: Plane-Wave vs Atomic-Orbital Basis Sets

G. Miceli; J. Hutter; A. Pasquarello 

Journal Of Chemical Theory And Computation. 2016. Vol. 12, num. 8, p. 3456-3462. DOI : 10.1021/acs.jctc.6b00271.

Structural, Dynamical, and Electronic Properties of Liquid Water: A Hybrid Functional Study

F. Ambrosio; G. Miceli; A. Pasquarello 

Journal Of Physical Chemistry B. 2016. Vol. 120, num. 30, p. 7456-7470. DOI : 10.1021/acs.jpcb.6b03876.

Oxygen defects in amorphous Al2O3: A hybrid functional study

Z. Guo; F. Ambrosio; A. Pasquarello 

Applied Physics Letters. 2016. Vol. 109, num. 6, p. 062903. DOI : 10.1063/1.4961125.

Self-compensation due to point defects in Mg-doped GaN

G. Miceli; A. Pasquarello 

Physical Review B. 2016. Vol. 93, num. 16, p. 165207. DOI : 10.1103/PhysRevB.93.165207.

Oxygen defects in GaAs: A hybrid functional study

D. Colleoni; A. Pasquarello 

Physical Review B. 2016. Vol. 93, num. 12, p. 125208. DOI : 10.1103/PhysRevB.93.125208.

2015

Band alignment and chemical bonding at the GaAs/Al2O3 interface: A hybrid functional study

D. Colleoni; G. Miceli; A. Pasquarello 

Applied Physics Letters. 2015. Vol. 107, num. 21, p. 211601. DOI : 10.1063/1.49362401.

Origin of Fermi-level pinning at GaAs/oxide interfaces through the hybrid functional study of defects

D. Colleoni / A. Pasquarello (Dir.)  

Lausanne, EPFL, 2015. 

Fermi-level pinning through defects at GaAs/oxide interfaces: A density functional study

D. Colleoni; G. Miceli; A. Pasquarello 

Physical Review B. 2015. Vol. 92, num. 12, p. 125304. DOI : 10.1103/PhysRevB.92.125304.

Arsenic related defect states resonant with the semiconductor conduction band at the In0.53Ga0.47As/oxide interface: A density functional study

D. Colleoni; G. Miceli; A. Pasquarello 

Microelectronic Engineering. 2015. Vol. 147, p. 260-263. DOI : 10.1016/j.mee.2015.04.117.

Energetics of native point defects in GaN: A density-functional study

G. Miceli; A. Pasquarello 

Microelectronic Engineering. 2015. Vol. 147, p. 51-54. DOI : 10.1016/j.mee.2015.04.015.

Interfacial Ga-As suboxide: Structural and electronic properties

D. Colleoni; A. Pasquarello 

Applied Physics Letters. 2015. Vol. 107, num. 3, p. 031605. DOI : 10.1063/1.4927311.

Accurate band gaps of extended systems via efficient vertex corrections in GW

W. Chen; A. Pasquarello 

Physical Review B. 2015. Vol. 92, num. 4, p. 041115. DOI : 10.1103/PhysRevB.92.041115.

Isobaric first-principles molecular dynamics of liquid water with nonlocal van der Waals interactions

G. Miceli; S. de Gironcoli; A. Pasquarello 

Journal Of Chemical Physics. 2015. Vol. 142, num. 3. DOI : 10.1063/1.4905333.

First-principles determination of defect energy levels through hybrid density functionals and GW

W. Chen; A. Pasquarello 

Journal Of Physics-Condensed Matter. 2015. Vol. 27, num. 13. DOI : 10.1088/0953-8984/27/13/133202.

2014

Band-edge positions in GW: Effects of starting point and self-consistency

W. Chen; A. Pasquarello 

Physical Review B. 2014. Vol. 90, num. 16. DOI : 10.1103/PhysRevB.90.165133.

Origin of Fermi-level pinning at GaAs surfaces and interfaces

D. Colleoni; G. Miceli; A. Pasquarello 

Journal Of Physics-Condensed Matter. 2014. Vol. 26, num. 49. DOI : 10.1088/0953-8984/26/49/492202.

Minimum energy path and atomistic mechanism of the elementary step in oxygen diffusion in silicon: A density-functional study

J. F. Binder; A. Pasquarello 

Physical Review B. 2014. Vol. 89, num. 24. DOI : 10.1103/PhysRevB.89.245306.

Infrared spectra of jennite and tobermorite from first-principles

A. Vidmer; G. Sclauzero; A. Pasquarello 

Cement And Concrete Research. 2014. Vol. 60, p. 11-23. DOI : 10.1016/j.cemconres.2014.03.004.

Band offsets of lattice-matched semiconductor heterojunctions through hybrid functionals and G(0)W(0)

K. Steiner; W. Chen; A. Pasquarello 

Physical Review B. 2014. Vol. 89, num. 20. DOI : 10.1103/PhysRevB.89.205309.

Intercalation of H at the graphene/SiC(0001) interface: Structure and stability from first principles

G. Sclauzero; A. Pasquarello 

Applied Surface Science. 2014. Vol. 291, p. 64-68. DOI : 10.1016/j.apsusc.2013.09.031.

Defect levels at GaAs/Al2O3 interfaces: As-As dimer vs. Ga dangling bond

G. Miceli; A. Pasquarello 

Applied Surface Science. 2014. Vol. 291, p. 16-19. DOI : 10.1016/j.apsusc.2013.07.150.

The O-As defect in GaAs: A hybrid density functional study

D. Colleoni; A. Pasquarello 

Applied Surface Science. 2014. Vol. 291, p. 6-10. DOI : 10.1016/j.apsusc.2013.09.063.

2013

First-principles study of H adsorption on graphene/SiC(0001)

G. Sclauzero; A. Pasquarello 

Physica Status Solidi B-Basic Solid State Physics. 2013. Vol. 250, num. 12, p. 2523-2528. DOI : 10.1002/pssb.201300084.

Assignment of Fermi-level pinning and optical transitions to the (As-Ga)(2)-O-As center in oxygen-doped GaAs

D. Colleoni; A. Pasquarello 

Applied Physics Letters. 2013. Vol. 103, num. 14. DOI : 10.1063/1.4824309.

Accurate determination of charge transition levels of the As-As dimer defect at GaAs/oxide interfaces through hybrid functionals

G. Miceli; A. Pasquarello 

Applied Physics Letters. 2013. Vol. 103, num. 4. DOI : 10.1063/1.4816661.

Defect energy levels of the As-As dimer at InGaAs/oxide interfaces: A first principles study

G. Miceli; A. Pasquarello 

Microelectronic Engineering. 2013. Vol. 109, p. 60-63. DOI : 10.1016/j.mee.2013.03.053.

Amphoteric defects in GaAs leading to Fermi-level pinning: A hybrid functional study

D. Colleoni; A. Pasquarello 

Microelectronic Engineering. 2013. Vol. 109, p. 50-53. DOI : 10.1016/j.mee.2013.03.068.

Correspondence of defect energy levels in hybrid density functional theory and many-body perturbation theory

W. Chen; A. Pasquarello 

Physical Review B. 2013. Vol. 88, num. 11. DOI : 10.1103/PhysRevB.88.115104.

First principles study of As 2p core-level shifts at GaAs/Al2O3 interfaces

G. Miceli; A. Pasquarello 

Applied Physics Letters. 2013. Vol. 102, num. 20. DOI : 10.1063/1.4807730.

Finite-Size Supercell Correction for Charged Defects at Surfaces and Interfaces

H-P. Komsa; A. Pasquarello 

Physical Review Letters. 2013. Vol. 110, num. 9. DOI : 10.1103/PhysRevLett.110.095505.

2012

Band-edge levels in semiconductors and insulators: Hybrid density functional theory versus many-body perturbation theory

W. Chen; A. Pasquarello 

Physical Review B. 2012. Vol. 86, p. 035134. DOI : 10.1103/PhysRevB.86.035134.

Finite-size supercell correction schemes for charged defect calculations

H-P. Komsa; T. T. Rantala; A. Pasquarello 

Physical Review B. 2012. Vol. 86, p. -. DOI : 10.1103/PhysRevB.86.045112.

Comparison between various finite-size supercell correction schemes for charged defect calculations

H-P. Komsa; T. Rantala; A. Pasquarello 

2012. 26th International Conference on Defects in Semiconductors (ICDS), Nelson, NEW ZEALAND, Jul 18-22, 2011. p. 3063-3067. DOI : 10.1016/j.physb.2011.08.028.

Stability of valence alternation pairs across the substoichiometric region at Ge/GeO2 interfaces

J. F. Binder; P. Broqvist; A. Pasquarello 

2012. 26th International Conference on Defects in Semiconductors (ICDS), Nelson, NEW ZEALAND, Jul 18-22, 2011. p. 2939-2942. DOI : 10.1016/j.physb.2011.08.075.

First principles study of electronic and structural properties of the Ge/GeO2 interface

P. Broqvist; J. F. Binder; A. Pasquarello 

2012. 26th International Conference on Defects in Semiconductors (ICDS), Nelson, NEW ZEALAND, Jul 18-22, 2011. p. 2926-2931. DOI : 10.1016/j.physb.2011.08.037.

Intrinsic defects in GaAs and In GaAs through hybrid functional calculations

H-P. Komsa; A. Pasquarello 

2012. 26th International Conference on Defects in Semiconductors (ICDS), Nelson, NEW ZEALAND, Jul 18-22, 2011. p. 2833-2837. DOI : 10.1016/j.physb.2011.08.030.

Germanium core-level shifts at Ge/GeO2 interfaces through hybrid functionals

J. F. Binder; P. Broqvist; H-P. Komsa; A. Pasquarello 

Physical Review B. 2012. Vol. 85, p. -. DOI : 10.1103/PhysRevB.85.245305.

Low-strain interface models for epitaxial graphene on SiC(0001)

G. Sclauzero; A. Pasquarello 

Diamond And Related Materials. 2012. Vol. 23, p. 178-183. DOI : 10.1016/j.diamond.2011.11.001.

Electronic and Structural Properties of the Ge/GeO2 Interface through Hybrid Functionals

J. F. Binder / A. Pasquarello (Dir.)  

Lausanne, EPFL, 2012. 

Carbon rehybridization at the graphene/SiC(0001) interface: Effect on stability and atomic-scale corrugation

G. Sclauzero; A. Pasquarello 

Physical Review B. 2012. Vol. 85, p. -. DOI : 10.1103/PhysRevB.85.161405.

Comparison of vacancy and antisite defects in GaAs and InGaAs through hybrid functionals

H-P. Komsa; A. Pasquarello 

Journal Of Physics-Condensed Matter. 2012. Vol. 24, p. -. DOI : 10.1088/0953-8984/24/4/045801.

2011

Charge transition levels of carbon-, oxygen-, and hydrogen-related defects at the SiC/SiO2 interface through hybrid functionals

F. Devynck; A. Alkauskas; P. Broqvist; A. Pasquarello 

Physical Review B. 2011. Vol. 84, p. -. DOI : 10.1103/PhysRevB.84.235320.

Electron density of states at Ge/oxide interfaces due to GeOx formation

J. F. Binder; P. Broqvist; A. Pasquarello 

2011. EMRS 2010 Spring Meeting on Post-Si-CMOS Electronic Devices – The Role of Ge and III-V Materials, Strasbourg, FRANCE, Jun 07-11, 2010. p. 391-394. DOI : 10.1016/j.mee.2010.09.006.

Defect levels through hybrid density functionals: Insights and applications

A. Alkauskas; P. Broqvist; A. Pasquarello 

Physica Status Solidi B-Basic Solid State Physics. 2011. Vol. 248, p. 775-789. DOI : 10.1002/pssb.201046195.

Band offsets at the Ge/GeO2 interface through hybrid density functionals (vol 94, 141911, 2009)

P. Broqvist; J. F. Binder; A. Pasquarello 

Applied Physics Letters. 2011. Vol. 98, p. -. DOI : 10.1063/1.3571449.

Structural Composition of First-Neighbor Shells in GeSe2 and GeSe4 Glasses from a First-Principles Analysis of NMR Chemical Shifts

M. Kibalchenko; J. R. Yates; C. Massobrio; A. Pasquarello 

Journal of Physical Chemistry C. 2011. Vol. 115, p. 7755-7759. DOI : 10.1021/jp201345e.

Defect levels of carbon-related defects at the SiC/SiO2 interface from hybrid functionals

F. Devynck; A. Alkauskas; P. Broqvist; A. Pasquarello 

Physical Review B. 2011. Vol. 83, p. -. DOI : 10.1103/PhysRevB.83.195319.

Vibrational properties of vitreous GeSe2 with the Becke-Lee-Yang-Parr density functional

L. Giacomazzi; C. Massobrio; A. Pasquarello 

Journal of Physics-Condensed Matter. 2011. Vol. 23, p. 295401. DOI : 10.1088/0953-8984/23/29/295401.

Stability and charge transfer at the interface between SiC(0001) and epitaxial graphene

G. Sclauzero; A. Pasquarello 

2011. 17th International Conference on Insultating Films on Semiconductors, Grenoble, FRANCE, Jun 21-24, 2011. p. 1478-1481. DOI : 10.1016/j.mee.2011.03.138.

Band offsets at Ge/GeO2 interfaces: Effect of different interfacial bonding patterns

P. Broqvist; J. F. Binder; A. Pasquarello 

2011. 17th International Conference on Insultating Films on Semiconductors, Grenoble, FRANCE, Jun 21-24, 2011. p. 1467-1470. DOI : 10.1016/j.mee.2011.03.047.

Identification of defect levels at InxGa1-xAs/oxide interfaces through hybrid functionals

H-P. Komsa; A. Pasquarello 

2011. 17th International Conference on Insultating Films on Semiconductors, Grenoble, FRANCE, Jun 21-24, 2011. p. 1436-1439. DOI : 10.1016/j.mee.2011.03.081.

Charge trapping in substoichiometric germanium oxide

J. F. Binder; P. Broqvist; A. Pasquarello 

2011. 17th International Conference on Insultating Films on Semiconductors, Grenoble, FRANCE, Jun 21-24, 2011. p. 1428-1431. DOI : 10.1016/j.mee.2011.03.133.

Assessing the accuracy of hybrid functionals in the determination of defect levels: Application to the As antisite in GaAs

H-P. Komsa; A. Pasquarello 

Physical Review B. 2011. Vol. 84, p. -. DOI : 10.1103/PhysRevB.84.075207.

Band-edge problem in the theoretical determination of defect energy levels: The O vacancy in ZnO as a benchmark case

A. Alkauskas; A. Pasquarello 

Physical Review B. 2011. Vol. 84, num. 12, p. 125206. DOI : 10.1103/PhysRevB.84.125206.

Advanced Calculations for Defects in Materials

 

Wiley, Weinheim, 2011.

2010

A hybrid functional scheme for defect levels and band alignments at semiconductor-oxide interfaces

P. Broqvist; A. Alkauskas; A. Pasquarello 

2010. 12th International Conference on Formation of Semiconductor Interfaces – From Semiconductor to Nanoscience and Applications with Biology, Weimar, GERMANY, Jul 05-10, 2009. p. 270-276. DOI : 10.1002/pssa.200982444.

Charge transition levels of nitrogen dangling bonds at Si/SiO2 interfaces: A first-principles study

P. Dahinden; P. Broqvist; A. Pasquarello 

Physical Review B. 2010. Vol. 81, p. -. DOI : 10.1103/PhysRevB.81.085331.

First-principles investigation of the relation between structural and NMR parameters in vitreous GeO2

M. Kibalchenko; J. R. Yates; A. Pasquarello 

Journal Of Physics-Condensed Matter. 2010. Vol. 22, p. -. DOI : 10.1088/0953-8984/22/14/145501.

Alignment of defect levels and band edges through hybrid functionals: Effect of screening in the exchange term

H-P. Komsa; P. Broqvist; A. Pasquarello 

Physical Review B. 2010. Vol. 81, p. -. DOI : 10.1103/PhysRevB.81.205118.