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Senior Research Scientist Dr.

Andrs Ayuela
Centro de Fsica de Materiales (CFM-MPC). Centro Mixto CSIC-UPV/EHU
Paseo Manuel de Lardizabal, n 5
20018 Donostia/San Sebastian.
Tlfno: 943 018416
Fax: 943 015600
E-mail: swxayfea@sw.ehu.es

Research Lines
Nanostructures; Nanotubes; Graphene; Nanowires; Multilayers;
Sol-gel-processes; Cements; Silicates;
Magnetic-shape-memory alloys (MSM);
Density-functional-theory(DFT); Spin-orbit; Non-collinear magnetism; Domain-wall; Ising
model
_________________________________________________________________________________________

_____________

People

PostDoc
Dr. Nestor Ferrando
2012- 2014
_____________
PostDoc
Dr. Pawel Rejmak
2010- 2014
_____________
Polytopes of Calcium-Silicate-Hydrates
PhD S. Wellamarthodique
2011-2014

Previous Ph Thesis

_______________
First-principles study of the electronic and magnetic properties of defective graphene
Elton Jose Gomes Santos
Universidad del Pais Vasco UPV/EHU
Faculty of chemistry
Octuber 2011.
Sobresaliente cum laude. Tesis europea. 2011
_______________
On doped semiconductors quantum dots and magnetic nanowires
C. Echeverria-Arrondo
Universidad Publica de Navarra
Laboratory of Physics.
June 2010.
Sobresaliente cum laude
__________________
Atomistic Simulation of Cement Materials
Hegoi Manzano
Universidad de Pas Vasco
Facultad de Qumicas
Octubre 2009.
Sobresaliente cum laude. Tesis europea.
______________
Atomistic Simulation of Magnetic Shape Memory Alloys.
J. Enkovaara.
Helsinki University of Technology.
Laboratory of Physics.
February 2003.
4 with honors. Maxima calificacin (solo un 15 % los obtienen)
_________________________________________________________________________________________

Other previous students. Master thesis, tesinas and projects

________________

Electronic and Magnetic Properties of Subtituional 3d Transition Metals in Graphenic


Systems.
E.G.J. dos Santos
Universidad del Pais Vasco
Departamento de Fisica de Materiales
Master: July 2008.
____________
DEAS: Y. Snchez-Paisal (Octubre 2008)
____________
TESINAS (Master and diploma thesis):
- A.

Aguado. Diploma Thesis.

Theoretical study of (NaI)_n clusters. 1995

- J. Enkovaara. Master thesis. Giant an colossal magnetoresistance: Interlayer coupling in Co/Si. 1999.
- H. Raebiger. Master thesis. First principle study of diluted magnetic semiconductors: the role of
clustering on the ferromagnetic coupling in (Ga,Mn)As. August, 2002.
Projects in the HELSINKI UNIVERSITY OF TECHNOLOGY

1-2. J. Enkovaara.(2) Assigment Student. Electronic and magnetic structure of Fe_2CoGa in L2_1
lattice. Summer 1997. First Principles calculations of Heusler alloys Ni_2MnAl, Ni_2MnSn and
Ni_2CoGa. 1997-1998.
3.. H. Raebiger (1). Assigment Student. Study of free Al wire and supported Al wire on NaCl surface.
1998-1999.
4. J. Imppola (1). Assigment Student. Atomic exchange process in Ni-Mn-Ga alloys. Summer
2001,2003.
5. J. Jalkaanen (1). Assigment Student. Spin-spiral in Ni-Mn-Ga alloys; study with tetragonality.
Summer 2001-2003.
6. S. Jaatinen (1). Assigment Student. Numerical solutions of Ginzburg-Landau equations in a
superconductor-ferromagnet interface. Summer, 2001.
7. N. Kovalainen (1). Assigment Student. Transport theories. Summer, 2001.
8. H. Raebiger (1). Assigment Student. Semiconductor Spintronics: New materials and aplications.
Summer 2002.
___________________________________________________________________________
1

Publications

Authors: H Manzano, A. N. Enyashin, J.S. Dolado, A. Ayuela, J. Frenzel, and G. Seifert


Title: Do Cement Nanotubes Exists?
Ref.
x journal: Advanced Materials
Key: Article
Volume:
Pages:
Year: 2012
_________________________________________________________________________________________
Authors: Santos, E J G, Sanchez-Portal D, Ayuela A
Title: Strain-Tunable Spin Moment in Ni-Doped Graphene
Ref.
x journal: J. Phys. Chem. C
Key: Article
Volume: 116
Pages: 1174
Year: 2012
_________________________________________________________________________________________
Authors: A. Hernando, P Crespo, M A Garca, M Coey, A Ayuela and P M Echenique,
Title: Revisiting magnetism of capped Au and ZnO nanoparticles: Surface band structure
and atomic orbital with giant magnetic moment
Ref.
x journal:
Key: Article
Year: 2011

Phys. Stat. Sol. B


Volume: 248

Pages: 2352

Authors: A Ayuela, P Crespo, M A Garca, A Hernando and P M Echenique,


Title: sp magnetism in clusters of gold thiolates.
Ref.
x journal:
Key: Article
Year: 2012

New J. Phys.
Volume: 14

Pages: 013064

Authors: Santos, E J G, Sanchez-Portal D, Ayuela A,


Title: Magnetism of covalently functionalized carbon nanotubes
Ref.
x journal: App. Phys. Lett.
Key: Article
Volume: 99
Pages: 062503
Year: 2011
_________________________________________________________________________________________
Authors: Jasjolski, W.; Ayuela, A; Santos, H; Pelc, M; Chico, L
Title: Edge states and flat bands in grapheme nanoribbons with arbitrary geometries
Ref.
x journal: Phys. Rev. B
Key: Article
Volume: 83
Pages: 235424
Year: 2011
_________________________________________________________________________________________
Authors: Echeverria-Arrondo, C; Perez-Conde, J; Ayuela, A
Title: Antiferromagnetic order in (Ga,Mn)N nanocrystals: A density functional theory study
Ref.
x journal:
Key: Article

Phys Rev B
Volume: 82

Pages: 205419

Year: 2010
_________________________________________________________________________________________
Authors: Ayuela, A; March, NH
Title: The Magnetic Moments and Their Long-Range Ordering for Fe Atoms in a Wide
Variety of Metallic Enviroments
Ref.
x journal: Int J Quan Chem
Key: Article
Volume: 15
Pages: 2725
Year: 2010
_________________________________________________________________________________________
Authors: Chico, L; Santos, H; Ayuela, A, Pelc, M; Jasjolski, W.
Title: Unzipped and Defective Nanotubes: Rolling up Graphene and Unrolling Tubes
Ref.
x journal: Acta Physics Polonica A
Key: Article
Volume: 118
Pages: 433
Year: 2010
_________________________________________________________________________________________
Authors: Manzano, H; Gonzalez-Teresa, R; Dolado, JS,; A. Ayuela
Title: X-ray spectra and theoretical elastic properties of crystalline calcium silicate
hydrates: comparison with cement hydrated gels
Ref.
x journal: Materiales de Construccin
Key: Article
Volume: 60
Pages: 7
Year: 2010
_________________________________________________________________________________________
Authors: Santos, E J G, Ayuela, A, Sanchez-Portal, D
Title: Magnetism of substitutional Co impurities in graphene: Realization of single pi
vacancies
Ref.
x journal: New J Phys
Key: Article
Volume: 12
Pages: 053012
Year: 2010
_________________________________________________________________________________________
Authors: Jaskolski, W.,Pelc, M.,Santos, H, Chico, L., Ayuela, A
Title: Interface bands in carbon nanotube superlattices
Ref.
x journal: Phys. Status Solidi C
Key: Article
Volume:7
Pages: 382
Year: 2010
_________________________________________________________________________________________
Authors: Santos, E J G, Sanchez-Portal, D, Ayuela, A
Title: Magnetism of substitutional Co impurities in graphene: Realization of single pi
vacancies
Ref.
x journal: Phys. Rev. B
Key: Article
Volume:81
Pages: 125433
Year: 2010
_________________________________________________________________________________________
Authors: Santos, H, Ayuela, A, Jaskolski, W., Pelc, M., Chico, L.
Title: Interface states in carbon nanotube junctions: Rolling up grapheme
Ref.
x journal: Phys. Rev. B
Key: Article
Volume:80
Pages: 035436
Year: 2009
_________________________________________________________________________________________
Authors:Y. Snchez-Paisal, D. Snchez-Portal, and A. Ayuela

Title: Ab initio calculations of zirconium adsorption and diffusion on graphene


Ref.
x journal:
Key: Article
Year: 2009

Phys. Rev. B
Volume: 80

Pages: 045428

Authors: C. Echeverra-Arrondo, J. Prez-Conde, A.Ayuela


Title: Optical spin control in nanocrystalline magnetic nanoswitches
Ref.
x journal:
Key: Article
Year: 2009

App. Phys. Lett


Volume: 95

Pages: 043111

Authors: H. Manzano, J.S. Dolado, A. Ayuela


Title: Structural, Mechanical and Reactivity Properties of Tricalcium Aluminate Using Firstprinciples Calculations
Ref.
x journal:
Key: Article
Year: 2009

J. Am. Cer. Soc.


Volume:92 Pages: 897-902

Authors: C. Echeverra-Arrondo, J. Prez-Conde, A.Ayuela


Title: On Magnetic Properties of (Cd,Mn)Te Nanocrystals
Ref.
x journal:
Key: Article
Year: 2009

Phys. Rev. B
Volume: 79

Pages: 155319

Authors: H. Manzano, J.S. Dolado, A. Ayuela


Title: Elastic Properties of the Main Species Present in the Portland Cement Paste
Ref.
x journal:
Key: Article
Year: 2009

Acta Materialia
Volume:57

Pages:1666

Authors: H. Manzano, J.S. Dolado, A. Ayuela


Title: Alumnium Incorporation to Dreierketten Silicate Chains
Ref.
x journal:
Key: Article
Year: 2009

J. Phys. Chem. B
Volume: 113

Pages: 2832

Authors: E.J.G. Santos, A. Ayuela, S.B. Fagan, J. Mendes, D.L. Azevedo, A. G. Souza, D.
Sanchez-Portal
Title: Switching on magnetism in Ni-Doped graphene: Density functional calculations
Ref.
x journal:
Key: Article
Year: 2009

Phys. Rev. B
Volume: 78

Pages: 195420

Authors: Chico, L., Ayuela, A., Pelc, M.,Santos, H.,Jaskolski, W.


Title: Friedel Oscillations in Carbon Nanotube Quantum Dots and Superlattices
Ref.
x journal:
Key: Article
Year: 2008

Acta Physica Polonica A


Volume:114
Pages: 1085-1091

Authors: Ayuela, A., Jaskolski, W., Pelc, M., Santos, H., Chico, L.
Title: Friedel-like oscillations in carbon nanotube quantum dots
Ref.
x journal:
Key: Article
Year: 2008

App. Phys. Lett.


Volume:93

Pages: 133106

Authors: Ayuela A, March NH


Title:
Ref.
x journal:
Key: Article
Year: 2008

Phys. Lett. A
Volume:372

Pages: 5617-5620

Authors: A. Ayuela and N.H. March


Title: Curie temperatura of metallic ferromagnets Gd and Ni as a function of number of layers
compared and contrasted

Ref.
x journal:
Key: Article
Year: (2008).

Phase Transitions
Volume:81

Pages:387-394

Authors:Y. Snchez-Paisal,D. Snchez-Portal, N. Garmendia, R. Muoz, I. Obieta, J. Arbiol,


L. Calvo-Barrio, and A. Ayuela
Title: Zr-metal adhesin on graphenic nanostructures
Ref.
x journal:
Key: Article
Year: (2008).

App. Phys. Lett.


Volume:93

Pages: 053101

Authors: A. Maanes, F. Duque, A. Ayuela, M.J. Lpez, and J.A. Alonso


Title: Half-metallic finite zigzag single-walled carbon nanotubes from first principles
Ref.
x journal:
Key: Article
Year: (2008).

Phys. Rev. B
Volume:78

Pages:035432

Authors: A. Ayuela, L. Chico, and W. Jasklski


Title:
Electronic band structure of carbon nanotube superlattices from first-prinicples
calculations

Ref.
x journal:
Key: Article
Year: (2008).

Phys. Rev. B
Volume:77

Pages:085435

Authors: A. Ayuela, E. Ogando, and N. Zabala


Title: Quantum size effects of Pb overlayers at high coverages
Ref.
x journal:
Key: Article
Year: (2007).

Appl. Surf. Scie.


Volume:254

Pages: 29-31

Authors: A. Ayuela, J. S. Dolado, I. Campillo, Y. R. de Miguel, E. Erkizia, D. SanchezPortal, A. Rubio, A. Porro, P. M. Echenique
Title: Silicate chain formation in the nanostructure of cement-based materials
Ref.
x journal:
Key: Article
Year: (2007).

J. Chem. Phys.
Volume: 127

Pages: 164710

Authors: A. Ayuela, N.H. March, and D.J. Klein


Title:
Optimized geometry of the cluster Gd2O3 and proposed antiferromagnetic
alignment of f-electron magnetic moment
Ref.
x journal: J. Phys. Chem. A
Key: Article
Volume: 111
Pages: 10162-10165
Year: (2007).
_________________________________________________________________________________________
__________
Authors: H. Manzano, J. S. Dolado, A Guerrero, and A. Ayuela
Title: Mechanical properties of crystalline calcium-silicate-hydrates: comparison with
cementitious C-S-H gels
Ref.
x journal: Phys. Stat. Sol. A
Key: Article
Volume:204
Year: (2007).

Pages: 1775

Authors: A. Ayuela, E. Ogando, and N. Zabala


Title: Restored quantum size effects of Pb overlayers at high coverages
Ref.
x journal: Phys. Rev. B
Key: Article
Volume: 75
Pages: 153403
Year: (2007).

Authors: Manzano H, Ayuela A, Dolado JS


Title: On the formation of cementitious C-S-H nanoparticles
Ref.
x journal: J. Computational-Aided Materials Design
Key: Article
Volume: 14
Pages: 45
Year: (2007).

Authors: Ayuela A, Klein DJ, March NH


Title: Sublattice magnetizations in non-zero magnetic field in an antiferromagnetic
infinite-range Ising model
Ref.
x journal:
Key: Article
Year: (2007).

Phys. Lett. A

Volume: 362

Pages: 468

Authors: H. Raebiger, T. Hynninen, A. Ayuela, and J. von Boehm


Title: Effects of Mn Clustering on ferromagnetism in (Ga,Mn)As
Ref.
x journal:
Key: Article
Year: (2006).

Physica B
Volume: 376

Pages: 643

Authors: T. Hynninen, H. Raebiger, J. von Boehm and A. Ayuela,


Title: High Curie temperatures in (Ga,Mn)N from clustering.
Ref.
x journal:
Key: Article
Year: (2006).

Appl. Phys. Lett.


Volume: 88

Pages: 122501

Authors: A. Ayuela, D.J. Klein, and N.H. March


Title: Sublattice magnetizations in non-zero magnetic field in an antiferromagnetic
infinite-range Ising model
Ref.
x journal:
Key: Article
Year: (2005).

Phys. Lett. A
Volume: in press

Pages:

Authors: A. Ayuela, M.J. Puska, R.M. Nieminen, and J.A. Alonso


Title: Charging mechanism for the bond elongation observed in suspended chains of gold
atoms .
Ref.
x journal:
Key: Article
Year: (2005).

Phys. Rev. B. (Rapid)


Volume: 72
Pages: 161403(R)

Authors: S. Riikonen, A. Ayuela, and D. Snchez-Portal.


Title: Metal-insulator transition in the In/Si(111) surface.
Ref.
x journal:
Key: Article
Year: (2006).

Surf. Sci.
Volume:600

Pages: 3821

Authors: H. Raebiger, A. Ayuela, and J. von Boehm.


Title: Electronic and magnetic properties of substitutional Mn Clusters in (Ga,Mn)As.
Ref.

x journal:

Phys. Rev. B

Key: Article
Year: (2005).

Volume: 72

Pages: 014465

Authors: H. Raebiger, A. Ayuela, J. von Boehm, and R.M. Nieminen.


Title: Clustering of Mn in (Ga,Mn)As.
Ref.
x journal:
Key: Article
Year: (2004).

J. Mag. Mag. Mat.


Volume: 291

Pages: 1398

Authors: Anirban Misra, Andrs Ayuela, D.J. Klein, and N.H. March.
Title:
Magnetically
ordered
materials:
relation between
internal
magnetization
and applied field.
Ref.
x journal:
Key: Article
Year: (2004).

Phys. Lett. A
Volume: 329,

Pages: 396 - 401

Authors: Anirban Misra, Andrs Ayuela, D.J. Klein, and N.H. March.
Title:
Magnetically
ordered
materials:
relation between
internal
magnetization
and applied field.
Ref.
x journal:
Key: Article
Year: (2004).

Phys. Lett. A
Volume: 329,

energy,

energy,

Pages: 396 - 401

Authors: H. Raebiger, A. Ayuela, and R.M. Nieminen,


Title: Intrinsic hole localization mechanism in magnetic semiconductors.
Ref.
x journal: J. Phys.: Condens. Matter. (letter)
Key: Article
Volume: 16,
Pages: L457
Year: (2004).

Authors: A.V. Krasheninnikov, K. Nordlund, P. Lehtinen, A. Foster, A. Ayuela, and


R.M. Nieminen.
Title: Adsorption and migration of carbon adatoms on zigzag carbon nanotubes.
Ref.
x journal:
Key: Article
Year: (2004).

Carbon
Volume: 42 ,

Pages: 1021 - 1025

Authors: P.O. Lehtinen, A.S. Foster, A. Ayuela, T.T. Vehvilinen and R.M. Nieminen.
Title: Structure and magnetic properties of adatoms on carbon nanotubes.
Ref.
x journal:
Key: Article
Year: (2004).

Phys. Rev. B
Volume: 69,

Pages: 155422

Authors: A. Krashennikov, K. Nordlund, P.O. Lehtinen, A.S. Foster, A. Ayuela, and


R.M. Nieminen.
Title: Adsorption and migration of carbon adatoms on carbon nanotubes.
Ref.
x journal: Phys. Rev. B
Key: Article
Volume: 69,
Pages: 073402
Year: (2004).
_________________________________________________________________________________________
Authors: A.T. Zayak, P. Entel, J. Enkovaara, A. Ayuela and R.M. Nieminen.
Title: First principles investigation of Phonon softening and lattice instabilities in
magnetic-shape-memory
alloy Ni_2MnGa.
Ref.
x journal: Phys. Rev. B
Key: Article
Volume: 68,
Pages: 13402
Year: (2003).
_________________________________________________________________________________________
Authors: P.O. Lehtinen, A.S. Foster, A. Ayuela, A. Krashennikov, K. Nordlund, and
R.M. Nieminen.
Title: Diffusion of adatoms on a graphene sheet.
Ref.
x journal: Phys. Rev. Lett.
Key: Article
Volume: 91,
Pages: 017202
Year: (2003).
_________________________________________________________________________________________
Authors: A.T. Zayak, P. Entel, J. Enkovaara, A. Ayuela and R.M. Nieminen.
Title: Ab-initio investigation of the Ni_2MnGa tetragonal modulated structure.
Ref.
x journal: J. Phys. Condens. Matt.
Key: Article
Volume: 15,
Pages: 159
Year: (2003).
_________________________________________________________________________________________
Authors: J. Enkovaara, O. Heczko, A. Ayuela, and R.M. Nieminen.
Title: Coexistence of ferro- and antiferromagnetic order in Mn-doped Ni_2MnGa.
Ref.
x journal: Phys. Rev. B
Key: Article
Volume: 67,
Pages: 212405
Year: (2003).
_________________________________________________________________________________________
Authors: J. Enkovaara, A. Ayuela, L. Nordstrm, R.M. Nieminen.
Title: Non-collinear magnetic order in Ni_2MnX (X=Al,Ga).
Ref.
x journal: Phys. Rev. B
Key: Article
Volume: 67,
Pages: 054417
Year: (2003).
_________________________________________________________________________________________
Authors: J. Enkovaara, A. Ayuela, L. Nordstrm, R.M. Nieminen.
Title: Structural, thermal, and magnetic properties of Ni_2MnGa.
Ref.
x journal: J. Appl. Phys.
Key: Article
Volume: 91,
Pages: 7798
Year: (2002).
_________________________________________________________________________________________

Authors: N. Zabala, M.J. Puska, H. Raebiger, and R.M. Nieminen.


Title: Electronic structure of magnetism in metallic nanowires.
Ref.
x journal: J. Mag. Mag. Mat.
Key: Article
Volume: 249, Pages: 193
Year: (2002).
_________________________________________________________________________________________
Authors: A. Ayuela, J. Enkovaara and R.M. Nieminen.
Title: Ab-initio study of tetragonal variants in Ni_2MnGa alloys.
Ref.
x journal: J. Phys. Condens. Matt.
Key: Article
Volume: 14,
Pages: 5325
Year: (2002).
_________________________________________________________________________________________
Authors: J. Enkovaara, A. Ayuela,L. Nordstrm, R.M. Nieminen.
Title: Magnetic anisotropy in Ni_2MnGa.
Ref.
x journal: Phys. Rev. B
Key: Article
Volume: 65,
Pages: 134422
Year: (2002).
_________________________________________________________________________________________
Authors: A. Ayuela, H. Raebiger, M.J. Puska, and R. M. Nieminen.
Title:
Spontaneous magnetization of aluminum nanowires deposited on the
NaCl(100) surface.
Ref.
x journal: Phys. Rev. B
Key: Article
Volume: 66,
Pages: 035417
Year: (2002).
_________________________________________________________________________________________
Authors: J. Enkovaara, A. Ayuela, and R.M. Nieminen.
Title: Interlayer coupling in Co/Si sandwich structures.
Ref.
x journal: Phys. Rev. B
Key: Article
Volume: 62,
Pages: 16018
Year: (2000).
_________________________________________________________________________________________
Authors: A. Ayuela, J. Enkovaara, K. Ullakko and R.M. Nieminen.
Title: Structural properties of magnetic Heusler alloys.
Ref.
x journal: J.Phys.: Condens. Matter.
Key: Article
Volume: 11,
Pages: 2017
Year: (1999).
_________________________________________________________________________________________
Authors: A. Aguado, A. Ayuela, J.M. Lopez and J.A. Alonso.
Title: Ab-initio calculations and stabilities of (NaI)_nNa+ and (CsI)_nCs^+ cluster ions.
Ref.
x journal: Phys. Rev. B
Key: Article
Volume: 58,
Pages: 9972
Year: (1998).
_________________________________________________________________________________________
Authors: A. Aguado, A. Ayuela, J.M. Lopez and J.A. Alonso.

Title:
Lattice distorsions around
a Tl+ impurity
scintillators.
An ab-initio study involving large active clusters.

in

NaI:

Tl+

and

CsI:Tl+

Ref.
x journal: Phys. Rev. B
Key: Article
Volume: 58,
Pages: 11964
Year: (1998).
_________________________________________________________________________________________
Authors: A. Aguado, A. Ayuela, J.M. Lopez and J.A. Alonso.
Title: Structure and bonding in small neutral alkali halide clusters.
Ref.
x journal: Phys. Rev. B
Key: Article
Volume: 56,
Pages: 15353 - 15360
Year: (1998)
_________________________________________________________________________________________
Authors: G. Seifert, A.Bartl,L.Dunsch, A. Ayuela, A. Rockenbauer.
Title: Electron spin resonance spectra: geometrical and electronic structure
of endohedral fullerenes.
Ref.
x journal: App. Phys. A
Key: Article
Volume: 66,
Pages: 265 - 271
Year: (1998).
_________________________________________________________________________________________
Authors: E. de la Puente, A. Aguado, A. Ayuela and J.M. Lpez.
Title: Structural and Electronic Properties of Small Neutral (MgO)_n
Clusters.
Ref.
x journal: Phys. Rev. B
Key: Article
Volume: 56,
Pages: 7607
Year: (1997).
_________________________________________________________________________________________
Authors: A. Aguado, A. Ayuela, J.M. Lpez, and J.A. Alonso.
Title: Structure and Bonding in Small Neutral Alkali-Halide Clusters.
Ref.
x journal: Phys. Rev. B
Key: Article
Volume: 56,
Pages: 15353
Year: (1997)
_________________________________________________________________________________________
Authors: A. Aguado, A. Ayuela, J.M. Lopez, J.A. Alonso.
Title: Ab initio Calculation of the Band Gap Energy and Study of Cross Luminescence in
AlkalineEarth Dihalide Crystals.
Ref.
x journal: J. Phys. Soc. of Japan
Key: Article
Volume: 68,
Pages: 2829
Year: (1999).
_________________________________________________________________________________________
Authors: J.F. Rivas-Silva, A. Flores-Riveros, A.Ayuela, M. Berrondo
Title: Atom-in-the-lattice description of Ce^{+3} impurity centers.
Ref.
x journal:
Key: Article
Year: (1998).

Computational Material Science


Volume: 11,
Pages: 150

_________________________________________________________________________________________
Authors: A. Aguado, A. Ayuela, J.M. Lpez, and J.A. Alonso.
Title: Theoretical study of (NaI)_n clusters (n\le 15).
Ref.
x journal:
Key: Article

J. Phys. Chem B
Volume: 101,

Pages: 5944

_________________________________________________________________________________________
Authors: A. Aguado, A. Ayuela, J.M. Lopez, J.A. Alonso, F. Rivas, and M. Berrondo.
Title: Calculation of the band gap of alkali-halide crystals.
Ref.
x journal: Rev. Mex. Fis.
Key: Article
Volume: 44,
Pages: 550
Year: (1998).
_________________________________________________________________________________________
Authors: A. Ayuela, J.M. Lpez, and J.A. Alonso.
Title: Ab-initio study of small (NaCl)_nNa^+ clusters.
Ref.
x journal: Can. J. of Physics
Key: Article
Volume: 76,
Pages: 311
Year: (1998).
_________________________________________________________________________________________
Authors: A. Ayuela, G. Seifert, R. Schimdt.
Title: Electronic Structure of Lanthanum-Carbon Clusters.
Ref.
x journal: Z. Phys. D
Key: Article
Volume: 41,
Pages: 69
Year: (1997).
_________________________________________________________________________________________
Authors: D. Porezag, G. Jungnickel, Th. Frauenheim, G. Seifert, A. Ayuela, and M.R.
Pederson.
Title: Theoretical investigations of homo- and heteronuclear bridged oligomers.
Ref.
x journal: Applied Physics A Materials Science & Processing,
Key: Article
Volume: 64,
Pages: 321
Year: (1997).
_________________________________________________________________________________________
Authors: A. Ayuela, P.W. Fowler, D. Mitchell, R. Schmidt, G. Seifert and F. Zerbetto.
Title: C_{62}: theoretical evidence for a non-classical fullerene with a heptagonal ring.
Ref.
x journal: J. Phys. Chem. (letter)
Key: Article
Volume: 100, Pages: 15634
Year: (1996)
_________________________________________________________________________________________
Authors: A. Ayuela, J.M. Lpez, and J.A. Alonso.
Title: Structure, stability and electronic properties of (NaCl)_n clusters (n \le 19) .
Ref.
x journal: Physica B
Key: Article
Volume: 212, Pages: 329
- 342
Year: (1995).
_________________________________________________________________________________________
Authors: A. Ayuela, U. Lammers, and G. Borstel

Title:

Theoretical study of a Fe_{15} cluster by means of the TB-LMTO method.

Ref.
x journal: Computational Material Science
Key: Article
Volume: 2,
Pages: 589
Year: (1994).
_________________________________________________________________________________________
Authors: A. Ayuela, J.M. Lpez, V. Luaa, and J.A. Alonso.
Title: Theoretical Study of NaCl clusters.
Ref.
x journal: Z. Phys. D.
Key: Article
Volume: 26,
Pages: S213
Year: (1993).
_________________________________________________________________________________________
Authors: J.M. Recio, A. Ayuela, R. Pandey and A.B. Kunz.
Title: Quantum mechanical calculations of stoichiometric MgO cluster.
Ref.
x journal: Z. Phys. D
Key: Article
Volume: 26,
Pages: S273 Year: (1993).
_________________________________________________________________________________________
Authors: A. Ayuela, J.M. Lpez, V. Luaa, and J.A. Alonso.
Title: Theoretical Study of The Electronic and Structural Properties
of Small (NaCl)_n clusters.
Ref.
x journal: Annales de Fsica
Key: Article
Volume:
90,
Pages: 190
Year: 1994
_________________________________________________________________________________________
Authors: J.M. Recio, R. Pandey, A. Ayuela and A.B. Kunz.
Title: Molecular Orbital Calculations on (MgO)_n and (MgO)_n^+ Clusters (n= 1-13).
Ref.
x journal: J. Chem. Phys.
Key: Article
Volume: 98,
Pages: 4783 Year:(1993)
_________________________________________________________________________________________

Otro tipo de publicaciones:

_________________________________________________________________________________________
__________
Authors: J.M. Lopez, A. Ayuela, and J.A. Alonso.
Title: Electronic and Atomic Structure of Na_xZn Clusters in the Spherically Averaged
Pseudopotential Model.
Density Functional Methods in Chemistry.
Eds. J.K. Labanowski and J.W. Andzelm.
Ref.
journal:
Key: Book Chapter
Year: (1991).
Editorial: Series Springer-Verlag.

x Libro
Volume:

Pages: 373

- 386.

_________________________________________________________________________________________
Authors: M. Krause, L. Dunsch, G. Seifert, A. Ayuela, A. Gromov, and W. Kratschmer.
Title: Molecular Nanostructures.
Ref.
x journal:
x Libro:
Key: Book Chapter
Volume:
Pages: 101
- 105
Year: 1998
Editorial: World Scientific
Singapore
_________________________________________________________________________________________
Authors: A. Ayuela, J.L. Mozos, R.M. Nieminen, and M.J. Puska.
Title: Nanowires: electronic and ionic structures, cohesive and transport properties
Ref.
x journal: Psi_k Newsletter
Clave: R
Volume: Highlight
Pages:
Year:(1998).
_________________________________________________________________________________________
Authors: J. Enkovaara, A. Ayuela, A.T. Zayak, P. Entel, L. Norsdtrm, M. Dube, J. Jalkanen,
J. Imppola and R.M. Nieminen.
Title: Magnetically Driven Shape Memory Alloys.
Ref.
x journal: Material Science and Engineering A
Clave: R
Volume:
378, Pages: 52
- 60
Year:(2004).
_________________________________________________________________________________________
Authors: A. Ayuela
Title: Estudio terico de propiedades electrnicas, estructurales y
magnticas de pequeos agregados atmicos.
Ref.
_ journal:
_ Libro
Clave: S
Volume:
Pages:
Year: (1995), 250 pag.
PhD Thesis. University of Valladolid
_________________________________________________________________________________________
Authors: A. Ayuela
Title: Estudio de los clusters de Na_x Zn (x\le 23) por medio del modelo
SAPS (pseudopotential spherically averaged model). 101 pag.
Ref.
_ journal:
Clave: S
Year: (1989).

_ Libro
Volume:

Editorial :
Diploma Thesis. University of Valladolid
_________________________________________________________________________________________
Authors: J. Enkovaara, A. Ayuela and R.M. Nieminen.
Title: Atomistic Simulations of Magnetic Shape Memory Alloys.
Ref.
x journal: CSC Report on Scientific Computing
Clave:Divulgacin
Volume:
Pages:
Year: 2001-2003.
_________________________________________________________________________________________
Authors: H. Raebiger, T. Hynninen, M. Gachenkova, J. von Boehm, A. Ayuela and R. M.
Nieminen.
Title: Electronic and magnetic properties of magnetic semiconductors.
Ref.
x journal: CSC Report on Scientific Computing
Clave:Divulgacin Volume:
Pages: 56-59
Year: 2004-2005.