FOM - 10.0629

OUTPUTGEGEVENS 2009

FOM-programma nr. 88

'Materials-specific theory for interface physics and

nanophysics'

juni 2010

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Inhoudsopgave van FOM-programma 'Materials-specific theory for interface physics and nanophysics' (nr. 88) blz. Voortgangsverslag van de programmaleider ----------------------------------------------------- 3 Highlight uit het FOM-Jaarboek 2009 --------------------------------------------------------------- 5 Fact sheet d.d. 01-01-2010 ------------------------------------------------------------------------------ 6 Historisch kwantitatief overzicht van input en output ----------------------------------------- 8 Actuele personele bezetting --------------------------------------------------------------------------- 9 FOM-N-16 ------------------------------------------------------------------------------------------------ 10 FOM-T-09 - geen personeel aangesteld in 2009 ---------------------------------------------- n.v.t.

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Voortgangsverslag van de programmaleider The programme 'Materials-specific Theory for Interface and Nanoscience' started in 2004. In the programme two groups collaborate: the Computational Materials Science group in Twente and the Electronic Structure of Materials group in Nijmegen. The 'tools' used in the programme are state-of-the-art first-principles electronic structure calculations. The midterm evaluation of the programme took place a year ago, the review committee judged the performance of the programme as very good. The committee recommended some changes for the second tranche of the duration of the programme and I report on the implementation of these suggestions here. The original programme-application was based on two aspects: the performance of a high level `own' research activity and the availability of a `service desk' available to the condensed matter community in general. The review committee signals a trend towards more focus, supports this trend and specifically wishes to see `own' subjects for the PhD students. Accordingly it advises to align incoming support requests with the own MTIN research. We agree with the opinion of the review committee and report on the process of implementation. A postdoc has recently been appointed (Dr. F. Vasconcelos) in Nijmegen with as responsibility the work on the interpretation of and code development for the calculation of nuclear magnetic resonance spectra. A PhD student is being appointed at this moment (Drs. E. Torun) with as only responsibility the electronic structure of 4d and 5d transition-metal oxides with emphasis on the nanomagnetism on the RuO2 surface and its influence on the physical and chemical properties. Dr. J.W. Bos, who obtained a permanent position in Edinburgh, will set up an experimental activity in this area there and collaborate with us. In Twente the PhD position within the programme is in the process of being filled in research on graphene. The postdoc position will be assigned to the development of new electronic structure methods for the calculation of transport properties. The programme performed very well over the last year. Shokaryev obtained his PhD in 2009, part of his work served as highlight in the yearly report, I mention here another example from his dissertation. Linear chain magnetic compounds can show a variety of magnetic structures, for example Calcium-Cobalt-oxide orders anti-ferromagnetically; as a function of applied magnetic field it shows a transition to magnetic state with one unpaired spin, followed by a second transition to three unpaired spins at high field-strength. Such a number of transitions are usually attributed to a frustrated lattice. However, CoV2O6 shows a similar transition and its lattice does not show any frustration. The transition is caused here by high-spin (antiferro) to low-spin (ferro) to high-spin (ferro) transitions. Earlier cases may have to be reconsidered in view of these results. Furthermore, in 2009 we succeeded in the extension of the first-principles code VASP to calculate NMR chemical shifts in periodic solids (collaboration with Kresse/Marsman, Computational Materials Science, Uni. Wien). We plan to optimize this extension, so that it can be easily used by other VASP users also. Moreover, we want to implement relativistic effects for heavy NMR nuclei. Currently we are applying the new software to several problems in organic crystals, with specific emphasis on polymorphism. As strong collaboration with, amongst others, the experimental solid state NMR group af the RU exists.

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Concerning our other projectes (PhD students from other funding): In the project on sensitization of a-SiN:H based PV cells, we succeeded to make a realistic first-principles model of an a-Si:H/a-SiN:H interface, such as occurring in multilayer structures in these cells. Currently we are analyzing the data, and plan to build and study a simplified model of a sensitising nano-dot in contact with a silicon surface. In the hydrogen-storage project, in Nijmegen we focus on the Li-amide/imide storage system for which we aim to understand the process (i.e. kinetics) of the amide to imide conversion and the formation of the important intermediate NH3. Last year we studied defect formation and mobility and surface stability. It is a work in progress.

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FOM - 03.2017/8 datum: 01-01-2010 APPROVED FOM PROGRAMME Number 88. Title (code) Materials-specific theory for interface physics and

nanophysics (MTIN) Executive organisational unit BUW Programme management Prof.dr. R.A. de Groot Duration 2004-2014 Cost estimate M€ 3.7 Concise programme description a. Objectives The aim of this programme is to understand the electronic, optical, magnetic and structural properties of materials and devices which are structured on a length scale of the order of nanometres. Basing this work on modern, parameter-free electronic structure calculations and simulations, ideally suited for problems of this size, makes materials-specific interpretation and predictions possible and allows studies complementary to phenomenological theories and experiment. b. Background, relevance and implementation One of the most important driving forces in condensed matter physics in the last thirty years has been the controlled growth of layered structures so thin that interface effects dominate bulk properties and quantum size effects can be observed. The huge success of this venture with virtually all classes of materials (semiconductors, magnetic materials, superconductors etc.) is the reason for wanting to reduce lateral dimensions to the nanoscale - leading to NanoScience. As lateral dimensions approach the nanoscale, surfaces, interfaces and ulti-mately nano-structures come to dominate the physical properties. Structures and properties on the atomic level are determined by complex interactions that require a full quantum-mechanical treatment. Microscopic characterisation of nano-scale sys-tems presents a great challenge to experimentalists as well as theorists. The systems are small enough to allow studies from first-principles, and modern electronic structure calculations can make a significant contribution to this field. Computational studies can provide reliable and complementary information. Materials-specific theory provides a unique possibility to corre-late electronic, magnetic and mechanical properties of nanosystems and interfaces with their atomic composition, structure, and environment.

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Funding salarispeil CAO tot 01-07-2010 bedragen in k€ < 2009 2010 2011 2012 2013 2014 > 2015 Totaal

FOM-basisexploitatie 2.143 311 311 312 312 312 - 3.701

FOM-basisinvesteringen - - - - - - - -

Doelsubsidies NWO - - - - - - - -

Doelsubsidies derden - - - - - - - -

Totaal 2.143 311 311 312 312 312 - 3.701 Source documents and progress control a) Original programme proposal: FOM-03.1627 b) Decision Executive Board: FOM-03.2000/D c) Self-evaluation: FOM-08.1827 d) Midterm evaluation: FOM-09.0537 e) Decision Executive Board: FOM-09.0791/D Remarks In 2009 there has been a midterm evaluation of the programme. FP par. HOZB Subgebieden: 65% NANO, 35% COMOP

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Historisch kwantitatief overzicht van input en output

FOM-programma 'Materials-specific theory for interface physics and nanophysics' (nr. 88) INPUT personeelsaantallen (in gerealiseerde fte) WP/V WP/T OIO NWP

totaal op activiteitenniveau (in k€ )

2004 p.m. p.m. p.m. p.m. 244

2005 p.m. p.m. p.m. p.m. 282

2006 3,0 1,0 1,0 - 332

2007 3,0 1,8 1,0 - 367

2008 2,0 0,8 1,0 - 305

2009 1,8 - 0,5 - 182

OUTPUT proefschriften overige wetenschappe- lijke publicaties

overige producten van wetenschappelijke activiteit

vakpublicaties

2004 1 - - -

2005 - 13 29 -

2006 - 11 30 -

2007 2 18 46 -

2008 2 18 33 -

2009 1 8 10 -

Promoties

2004 L. Chioncel, 13 september 2004, FOM-N-16. 2007 M.A. Uijttewaal, 16 mei 2007, FOM-N-16. P.C Rusu, 25 oktober 2007, FOM-T-09. 2008 J.J. Attema, 4 december 2008, FOM-N-16. Michiel van Setten, 28 augustus 2008, FOM-N-16. 2009 I. Shokaryev, 7 december 2009, FOM-N-16.

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Werkgroep FOM-N-16

Werkgroepleider Prof.dr. R.A. de Groot

Affiliatie

Binnen de werkgroep

actieve U(H)D'sDr. Ir. G.A. de Wijs

FOM-programmaMaterials-specific theory for interface physics and

nanophysics

Titel van het project +

nummer

Materials-specific theory for interface- and

nanophysics (Nijmegen) 03MTIN01

FOM medewerker(s) op het project

Naam Soort Personeel Datum in dienst Datum uit dienst

GA de Wijs WP/V 01 feb 2002 31 jan 2012

RA de Groot WP/V 01 jul 1984 30 jun 2014

I Shokaryev OIO 15 apr 2005 14 jun 2009

1. Academische publicaties

a. Publicaties in gerefereede tijdschriften

S. Er, G. A. de Wijs and G. Brocks, Hydrogen Storage by Polylithiated Molecules andNanostructures , JOURNAL OF PHYSICAL CHEMISTRY C, 113 , 8997-9002 , 2009

1.

S. Er, G. A. de Wijs and G. Brocks, DFT Study of Planar Boron Sheets: A New Template forHydrogen Storage , JOURNAL OF PHYSICAL CHEMISTRY C, 113, 18962-18967 , 2009

2.

S. Er, D. Tiwari, G. A. de Wijs and G. Brocks, Tunable hydrogen storage inmagnesium-transition metal compounds: First-principles calculations. , PHYSICALREVIEW B, 79, 024105 , 2009

3.

K. Jarolimek, R. A. de Groot, G. A. de Wijs and M. Zeman, First-principles study ofhydrogenated amorphous silicon, PHYSICAL REVIEW B, 79, 155206 , 2009

4.

J. J. M. van der Holst, M. A. Uijttewaal, R. Balasubramanian, R. Coehoorn, P. A. Bobbert, G.A. de Wijs and R. A. de Groot , Modeling and analysis of the three-dimensional currentdensity in sandwich-type single-carrier devices of disordered organic semiconductors, , PHYSICAL REVIEW BPHYSICAL REVIEW B, 79, 085203 , 2009

5.

J. J. M. van der Holst, M. A. Uijttewaal, B. Ramachandhran, R. Coehoorn, P. A. Bobbert, G.A. de Wijs and R. A. de Groot , Modeling and analysis of the three-dimensional currentdensity in sandwich-type single-carrier devices of disordered organic semiconductors , PHYSICAL REVIEW BPHYSICAL REVIEW B, 79, 209901 , 2009

6.

M. J. van Setten, S. Er, G. Brocks, R. A. de Groot and G. A. de Wijs, First-principles study ofthe optical properties of MgxTi1-xH2, PHYSICAL REVIEW B, 79, 125117 , 2009

7.

b. Publicaties in proceedings c.q. andere tijdschriften

K. Jarolimek, R. A. de Groot, G. A. de Wijs and M. Zeman, Amorphous semiconductorsstudied by first-principles simulations: structure and electronic properties,, MaterialsResearch Society Symposium Proceedings 1153-A04-03, , Materials Research SocietySymposium Proceedings 1153-A04-03, Materials Research Society Symposium Proceedings1153-A04-03, 2009

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c. Bijdragen aan wetenschappelijke boeken (hoofdstukken dan wel gehele boek)

Geen

d. Proefschriften - 10 -

I Shokaryev, Electronic Structure of Some Organic, Inorganic and Hybrid Materials , 07 dec2009, R. A. de Groot and G. A. de Wijs, University of Groningen, Zernike Institue forAdvanced Materials, Solid State Chemistry group , , 97890367388842

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2. Voordrachten, posters, prijzen en nevenactiviteiten

a. Voordrachten op uitnodiging op internationale conferenties en bijeenkomsten

R. A. de Groot, Halfmetallic Ferromagnets: electron-correlation and anionogenics, Halfmetallic Ferromagnets, 27 jan 2009, Seoul, Korea

1.

G. A. de Wijs, Materials for energy: first principles computations, Materials SimulationLaboratory Workshop: "Accessing large length and time scales with accurate quantummethods" , 12 jan 2009, Londen, UK

2.

G. A. de Wijs and G. Brocks, Structure and Stability of Li2xMgy(NH)x+y Compounds , Conares Computational Nanoscience for Renewable Energy Solutions Ψk Summer school,14 sep 2009, Helsinki, Finland

3.

G. A. de Wijs, M. Marsman, G. Kresse and R. W. A. Havenith, Calculating NMR parameterswith VASP: status and first applicationsI, INT Seminar on Nanotechnology, 21 okt 2009, KarlsruheKarlsruhe, Duitsland

4.

b. Overige voordrachten en posters op (internationale) conferenties en andere(wetenschappelijke) bijeenkomsten

K. Jarolimek, R. A. de Groot, G. A. de Wijs and M. Zeman, Structure and electronicproperties of hydrogenated amorphous silicon-nitride from first principles , CW-studiegroepSpectroscopie en Theorie , 26 jan 2009, Lunteren, Nederland

1.

K. Jarolimek, R. A. de Groot, G. A. de Wijs, M. Zeman, E. Hazrati and B. Zhang, Structureand electronic properties of amorphous-SiNx:H from first-principles, Physics@FOM, 20 jan2009, Veldhoven, Nederland

2.

V.J.F. Lapoutre, E.R.H. van Eck, R. W. A. Havenith, G. A. de Wijs, J.Th. H. van Eupen, R.van Gelder, H. Meekes and Kentgens A.P.M., Polymorphism in Venlafaxine, CW-studiegroep Spectroscopie en Theorie , 26 jan 2009, Lunteren, Nederland

3.

I. Shokaryev, R. W. A. Havenith, G. A. de Wijs, R. A. de Groot, T. T. M. Palstra, E. Hazratiand B. Zhang , The role of oxygen on the electronic structure of pentacene, Physics@FOM ,20 jan 2009, Veldhoven, Nederland

4.

E. Hazrati, G. Brocks, G. A. de Wijs and R. A. de Groot, Computational study of LiNH2;point defects and surfaces, 6th Conference: Sustainable Hydrogen, 04 nov 2009, Ede, Nederland

5.

K. Jarolimek, Amorphous semiconductors studie by first-principles simulations: structureand electronic properties. San Francisco, California (USA), 2009 Material Research SocietySpring Meeting , sIMMsymposium 2009, 18 jan 2009, Nijmegen, Nederland

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c. Ontvangen prijzen

Geen

d. Bekleden van posities in organisatie congressen, wetenschappelijkesamenwerkingsverbanden, adviesraden, internationale panels, redacteurschap bijtijdschriften

Advisory Board Journal of Physics: Condensed Matter 1.

3. Kennisoverdracht (maatschappij en economie)

a. Octrooien

Geen

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b. Contacten met de industrie (inclusief adviserende of andere functies), nieuwebedrijvigheid naar aanleiding van het project of contacten met andere vakgebieden

Geen

c. Optredens op televisie, radio of bij publieksevenementen

Geen

d. Publicaties in buitenlandse publieke tijdschriften, kranten of internet

Geen

e. Overige professionele producten (software etc.)

Geen

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