Veröffentlichungen / Publications

2017

1

H. Guo, S. Gangopadhyay, O. Köksal, R. Pentcheva, and W. E. Pickett, 

Wide gap Chern Mott insulating phases achieved by design, npj Quantum Materials 2, 4 (2017)

2

K. Fominykh, G. Ceren Tok, P. Zeller, H. Hajiyani, T. Miller, M. Döbliner, R. Pentcheva, T. Bein and D. Fattakhova-Rohlfing,

Rock salt Ni/Co oxides with unusual nanoscale-stabilized composition as water splitting electrocatalysts, Adv. Funct. Mat. 27 1605121 (2017)

3

B. Geisler, A. Blanca-Romero, R. Pentcheva,

Design of n- and p-type oxide thermoelectrics in LaNiO3/SrTiO3(001) superlattices exploiting interface polarity, Phys. Rev. B  95, 125301 (2017)

4

K. Chakrapani, G. Bendt, H. Hajiyani, I. Schwarzrock, T. Lunkenbein, S. Salamon, J. Landers, H. Wende, R. Schlögl, R. Pentcheva, M. Behrens, S. Schulz,

Role of Composition and Size of Cobalt Ferrite Nanocrystals in the Oxygen Evolution Reaction, ChemCatChem. 9, 1-9, (2017)

5

Peter Entel, Anjana Talapatra, Raymundo Arroyave, Navdeep Singh, Markus Gruner, Richard Dronskowski, Dimitri Bogdanovski, Alfred Hucht,

First-Principles and Monte Carlo Studies of Magnetocaloric Effects, Advances in Science and Technology 97, 124-133 (2017)

6

Ashis Kundu, Markus E. Gruner, Mario Siewert, Alfred Hucht, Peter Entel, Subhradip Ghosh,

Interplay of phase sequence and electronic structure in the modulated martensites of Mn2NiGa from first-principles calculations,Phys. Rev. B 96, 064107 (2017)

7

Markus E. Gruner, Robert Niemann, Peter Entel, Rossitza Pentcheva, Ulrich K Rössler, Kornelius Nielsch, Sebastian Fähler,

Modulations in martensitic Heusler alloys originate from nanotwin ordering, arXiv:1701.01562

8
F. Wrobel, B. Geisler, Y. Wang, G. Christiani, P. A. van Aken, G. Logvenov, R. Pentcheva, E. Benckiser, B. Keimer,
 
(arXiv:1706.02173) ,Subjects: Strongly Correlated Electrons (cond-mat.str-el)
9

O. Köksal, S. Baidya, R. Pentcheva,

Confinement-driven electronic and topological phases in corundum-derived 3d-oxide honeycomb lattices,

(arXiv:1704.08981) , Subjects: Materials Science (cond-mat.mtrl-sci); Strongly Correlated Electrons, (cond-mat.str-el)

10

P.  Neibecker, M. E. Gruner, X. Xu, R. Kainuma, W. Petry, R. Pentcheva, M. Leitner,

Ordering tendencies and electronic properties in quaternary Heusler derivatives , Phys. Rev. B, accepted for publication, (arXiv:1704.08100) ,Subjects: Strongly Correlated Electrons (cond-mat.str-el)

11

M. E. Gruner, W. Keune, J. Landers, S. Salamon, M. Krautz, J. Zhao, M. Y. Hu, T. Toellner, E. E. Alp, O. Gutfleisch, H. Wende

Moment-volume coupling in La(Fe1-xSix)13, arXiv:1708.08304

12

Rossitza Pentcheva, Markus Gruner,

Neue Materialien errechnen, UNIKATE - Berichte aus Forschung und Lehre (Universität Duisburg-Essen), Nr. 50, S. 86 (2017), ISSN 1869-3381

2016

1

M. Lorenz, M. S. Ramachandra Rao, T. Venkatesan, E. Fortunato, P. Barquinha, R. Branquinho, D. Salgueiro, R. Martins, E. Carlos, A. Liu, F. K. Shan, M. Grundmann, H. Boschker, J. Mukherjee, M. Priyadarshini, N. DasGupta, D. J. Rogers, F. H. Teherani, E. V. Sandana, P. Bove, K. Rietwyk, A. Zaban, A. Veziridis, A. Weidenkaff, M. Muralidhar, M. Murakami, S. Abel, J. Fompeyrine, J. Zuniga-Perez, R. Ramesh, N. A. Spaldin, S. Ostanin, V. Borisov, I. Mertig, V. Lazenka, G. Srinivasan, W. Prellier, M. Uchida, M. Kawasaki, R. Pentcheva, P. Gegenwart, F. Miletto Granozio, J. Fontcuberta and N. Pryds,

The 2016 oxide electronic matetials and oxide interfaces roadmap, J. Phys. D: Appl. Phys. 49, 433001 (2016)

2

D. Eiteneer, G. K. Pálsson, S. Nemšák, A. X. Gray, A. M. Kaiser, J. Son, J. LeBeau, G. Conti, A. A. Greer, A. Keqi, A. Rattanachata, A. Y. Saw, A. Bostwick, E. Rotenberg, E. M. Gullikson, S. Ueda, K. Kobayashi, A. Janotti, C. G. Van de Walle, A. Blanca-Romero, R. Pentcheva, C. M. Schneider, S. Stemmer, C. S. Fadley,

Depth-Resolved Composition and Electronic Structure of Buried Layers and Interfaces in a LaNiO3/SrTiO3 Superlattice from Soft X-ray Standing-Wave Angle-Resolved Photoemission, J. Electron. Spectrosc. Relat. Phenom. 21, 70, (2016)
3

D. Doennig, S. Baidya, W.E. Pickett and R. Pentcheva,

Design of Chern and Mott insulators in buckled 3d oxide honeycomb lattices, Phys. Rev. B 93, 165145 (2016)

4

Ralf Witte, Robert Kruk, Markus E. Gruner, Richard A. Brand, Di Wang, Sabine Schlabach, Andre Beck, Virgil Provenzano, Rossitza Pentcheva, Heiko Wende and Horst Hahn,

Tailoring magnetic frustration in strained epitaxial FeRh films, Phys. Rev. B 93, 104416 (2016)

5

S. Middey, D. Meyers, D. Doennig, M. Kareev, X. Liu, Y. Cao, Zhenzhong Yang, Jinan Shi, Lin Gu, P. J. Ryan, R. Pentcheva, J. W. Freeland, and J. Chakhalian,

Mott Electrons in an Artificial Graphenelike Crystal of Rare-Earth Nickelate, Phys. Rev. Lett. 116, 056801 (2016)

6

L. K. Lamontagne, G. Laurita, M. W. Gaultois, M. Knight, L. Ghadbeigi, T. D. Sparks, M. E. Gruner, R.  Pentcheva, C. M. Brown and R. Seshadri,

High Thermopower with Metallic Conductivity in p-Type Li-Substituted PbPdO2, Chem. Mater. 28, 3367 (2016),  DOI:10.1021/acs.chemmater.6b00447.

7

T. Gottschall, K. P. Skokov, D. Benke, M. E. Gruner and O. Gutfleisch,

Contradictory role of the magnetic contribution in inverse magnetocaloric Heusler materials, Phys. Rev. B 93, 184431(2016)

8

O. Gutfleisch, T. Gottschall, M. Fries, D. Benke, I. Radulov, K. P. Skokov, H. Wende, M. Gruner, M. Acet, P. Entel and M. Farle,

Mastering hysteresis in magnetocaloric materials, Phil. Trans. R. Soc. A 374, 20150308 (2016); arxiv:1604.08487

9

M. Wolloch, M. E. Gruner, W. Keune, P. Mohn, J. Redinger, F. Hofer, D. Suess, R. Podloucky, J. Landers, S. Salamon, F. Scheibel, D. Spoddig, R. Witte, B. Roldan Cuenya, O. Gutfeisch, M. Y. Hu, J. Zhao, T. Toellner, E. E. Alp, M. Siewert, P. Entel, R. Pentcheva, and H. Wende,

Impact of lattice dynamics on the phase stability of metamagnetic FeRh: Bulk and thin films, Phys. Rev. B, 94, 174435 (2016)

12

H. Wilhelm, A. O. Leonov, U. K. Rößler, P. Burger, F. Hardy, C. Meingast, M. E. Gruner, W. Schnelle, M. Schmidt and M. Baenitz,

Scaling study and thermodynamic properties of the cubic helimagnet FeGe, Phys. Rev. B 94, 144424 (2016)

 

2015

1

M. E. Gruner, U. Eckern and R. Pentcheva,

Impact of strain-induced electronic topological transition on the thermoelectric properties of PtCoO2 and PdCoO2,
Phys. Rev. B 92, 235140 (2015)

2

D. Doennig and R. Pentcheva,

Control of orbital reconstruction in (LaAlO3)M/(SrTiO3)N(001) quantum wells by strain and confinement,
Sci. Rep. 5, 7909 (2015)
3

Zi-An Li, N. Fontaíña-Troitiño, A. Kovács, S. Liébana-Viñas, M. Spasova, R. E. Dunin-Borkowski, M. Müller, D. Doennig, R. Pentcheva, M. Farle and V. Salgueiriño,

Electrostatic doping as a source for robust ferromagnetism at the interface between antiferromagnetic cobalt oxides,
Sci. Rep. 5, 7997 (2015)

4

T. Dennenwaldt, M. Lübbe, M. Winklhofer, A. Müller, M. Döblinger, H. Sadat Nabi, M. Gandman, T. Cohen-Hyams, W. D. Kaplan, W. Moritz, R. Pentcheva and C. Scheu,

Insights into the structural, electronic and magnetic properties of Fe2-xTixO3/Fe2O3 thin films with x = 0.44 grown on Al2O3 (0001), J. Mat.Sci. 50, 122 (2015)

5

M. E. Gruner, W. Keune, B. Roldan Cuenya, C. Weis, J. Landers, S. I. Makarov, D. Klar, M. Y. Hu, E. E. Alp, J. Zhao, M. Krautz, O. Gutfleisch and H. Wende,

Element-Resolved Thermodynamics of Magnetocaloric LaFe13−xSix, Phys. Rev. Lett. 114, 057202 (2015)

6

T. Roy, M. E. Gruner, P. Entel and A. Chakrabarti,

Effect of substitution on elastic stability, electronic structure and magnetic property of Ni-Mn based Heusler alloys: An ab initio comparison, J. Alloys Compd. 632, 822 (2015)

7

P. Entel, V. V. Sokolovskiy, V. D. Buchelnikov, M. Ogura, M. E. Gruner, A. Grünebohm, D. Comtesse and H. Akai,

The metamagnetic behavior and giant inverse magnetocaloric effect in Ni-Co-Mn-(Ga, In, Sn) Heusler alloys,
J. Magn. Magn. Mater. 385, 193 (2015)

8

V. V. Sokolovskiy, P. Entel, V. D. Buchelnikov and M. E. Gruner,

Achieving large magnetocaloric effects in Co- and Cr-substituted Heusler alloys: Predictions from first-principles and Monte Carlo studies, Phys. Rev. B 91, 220409 (2015)

9

P. Entel, M. E. Gruner, M. Ogura, V. V. Sokolovskiy, V. D. Buchelnikov, A. Grünebohm, R. Arróyave, K. Uebayashi, N. Singh, A. Talapatra, T. Duong, M. Acet and A. Çakır,

Large magnetocaloric effects in magnetic intermetallics: First-principles and Monte Carlo studies, MATEC Web of Conferences 33, 02001 (2015)

 

2014

1

D. Doennig, W.E. Pickett and R. Pentcheva

Confinement-driven transitions between topological and Mott phases in (LaNiO3)N/(LaAlO3)M(111)superlattices,
Phys. Rev. B 89, 121110(R) (2014).

2

E. Lesné, N. Reyren, D. Doennig, R. Mattana, F. Choueikani, H. Jaffrès,  V. Cros, F. Petroff, P. Ohresser, R. Pentcheva, A. Barthélémy, and M. Bibes,

Suppression of the Critical Thickness Threshold for Conductivity at the LaAlO3/SrTiO3 interface,
Nature Commun. 5, 4291 (2014).

 

2013

 1

A. X. Gray, J. Minár, L. Plucinski, M. Huijben, A. Bostwick, E. Rotenberg, S.-H. Yang, J. Braun, A. Winkelmann, G. Conti, D. Eiteneer, A. Rattanachata,, A. A. Greer, G.Rijnders, D. H. A. Blank, D. Doennig, R. Pentcheva, C. M. Schneider, H. Ebert, and C. S. Fadley,

Momentum-Resolved Electronic Structure at a Buried Interface from Soft X-ray Standing-Wave Angle-Resolved Photoemission, EPL 104 17004 (2013).

2

D. Doennig, W.E. Pickett and R. Pentcheva,

Massive symmetry breaking in LaAlO3/SrTiO3(111) quantum wells: a three-orbital, strongly correlated generalization of graphene, Phys. Rev. Lett. 111,126804 (2013)

3

A.E. Gleason, C.E. Quiroga, A. Suzuki, R. Pentcheva, W.L. Mao

Symmetrization driven spin transition in ε-FeOOH at high pressure Earth and Planetary Science Lett 379, 49 (2013)

 4

K. Otte, W. W. Schmahl, and R. Pentcheva,

DFT+U Study of Arsenate Adsorption on FeOOH Surfaces: Evidence for Competing Binding Mechanisms,
J. Phys. Chem. C 117, 15571 (2013).

5

Z. Novotny, N. Mulakaluri, M. Schmid, R. Pentcheva, U. Diebold, and G. S. Parkinson,

Probing the surface phase diagram of Fe3O4(001) towards the Fe rich limit: Evidence for progressive reduction of the surface, Phys. Rev. B 87, 195410 (2013).

6

T. Kendelewicz, S. Kaya, J. E. Newberg, H. Bluhm, N. Mulakaluri, W. Moritz, M. Scheffler, A. Nilsson, R. Pentcheva and G. E. Brown, Jr.

X-ray photoemission and Density Functional Theory Study of the Reaction of Water Vapor with the Fe3O4(001) Surface at Near-Ambient Conditions , J. Phys. Chem. C 117, 2719 (2013).

 

2012

 1

R. Arras, V. G. Ruiz, W. E. Pickett and R. Pentcheva,

Tuning the two-dimensional electron gas at the LaAlO3/SrTiO3(001) interface by metallic contacts,
Phys. Rev. B 85, 125404 (2012).

2

R. Pentcheva, R. Arras, K. Otte,V. G. Ruiz López, and W. E.Pickett, (invited review)

Termination control of electronic phases in oxide thin films and interfaces: LaAlO3/SrTiO3(001),
Phil. Trans. R.Soc. A 370, 4904 (2012).

3

N. Mulakaluri and R. Pentcheva,

Hydrogen Adsorption and Site-Selective Reduction of the Fe3O4(100) Surface: Insights from First Principles,
J. Phys. Chem. C 116, 16447 (2012).

4

K. Otte, W. W. Schmahl, and R. Pentcheva

Density functional theory study of water adsorption on FeOOH surfaces, Surf. Science 606, 1623 (2012).

 

2011

 1

A. Blanca-Romero and R. Pentcheva,

Confinement induced metal-to-insulator transition in strained LaNiO3/LaAlO3 superlattices,,
Phys. Rev. B 84, 195450 (2011).

2

J. W. Freeland, J. Liu, M. Kareev, B. Gray, J.W. Kim, P. Ryan, R. Pentcheva, and J. Chakhalian,

Orbital control and altered covalency in strained ultra-thin LaNiO3/LaAlO3 superlattices, Europhys. Lett. 96, 57004 (2011)

3

H. Sadat Nabi and R. Pentcheva,

Energetic stability and magnetic coupling in (Cr1-xFex)2O3: Evidence for a ferrimagnetic ilmenite-type superlattice from first principles, Phys. Rev. B 83, 214424 (2011).

4

Y. Koval, F. Chowdhury, X. Jin, Y. Simsek, F. Lichtenberg, R. Pentcheva, und P. Müller,

Resistive memory switching in layered oxides: AnBnO3n+2 perovskite derivatives and Bi2Sr2CaCu2O8+δ high-Tc superconductor, Phys. Status Solidi A 208, 284 (2011).

 

2010

 1

R. Pentcheva, M. Huijben, K. Otte, W.E. Pickett, J.E. Kleibeuker, J. Huijben, H. Boschker, D. Kockmann, W. Siemons, G. Koster, H.J.W. Zandvliet, G. Rijnders, D.H.A. Blank, H. Hilgenkamp, and A. Brinkman,

Parallel electron-hole bilayer conductivity from electronic interface reconstruction,
Phys. Rev. Lett., 104, 166804 (2010).

2

G. S. Parkinson, N. Mulakaluri, Y. Losovyj, P. Jacobson, R. Pentcheva, and U. Diebold,

Semiconductor-Half Metal Transition at the Fe3O4 (001) Surface upon Hydrogen Adsorption,
Phys. Rev. B 82, 125413 (2010).

3

R. Pentcheva and W.E. Pickett,

Electronic Phenomena at Complex Oxide Interfaces: Insights from First Principles, J. Phys.: Cond. Matter 22, 043001 (2010).

4

R. Ranjan, H. Sadat Nabi and R. Pentcheva,

Ab initio electronic structures of rhombohedral and cubic HgXO3 (x=Ti, Pb), J. Phys.: Cond. Matter 22, 045504 (2010).

5

H. Sadat Nabi, R. Harrison and R. Pentcheva,

Magnetic coupling parameters at an oxide-oxide interface from first principles: Fe2O3/FeTiO3,,
Phys. Rev. B. 81, 214432 (2010).

6

N. Mulakaluri, R. Pentcheva and M. Scheffler,

Coverage Dependent Adsorption Mode of Water on Fe3O4 (001): Insights from First Principles Calculations,
J. Phys. Chem. C 114, 11148 (2010).

7

H. Sadat Nabi and R. Pentcheva,

Origin of interface magnetism in Fe2O3/FeTiO3 Heterostructures,

"High Performance Computing in Science and Engineering", Springer-Verlag, ISBN: 978-3-642-13871-3, p.565-574 (2010).

 

2009

 1

R. Pentcheva and W.E.Pickett,

Avoiding the polarization catastrophe in LaAlO3 overlayers on SrTiO3 (001) through a polar distortion ,
Phys. Rev. Lett. 102, 107602 (2009).

2

N. Mulakaluri, R. Pentcheva, M.Wieland, W. Moritz and M. Scheffler,

Partial dissociation of water on Fe3O4(001): adsorbate induced charge and orbital order,
Phys. Rev. Lett. 103, 176102 (2009).

3

R. Ranjan, H. Sadat Nabi and R. Pentcheva,

First principles study of magnetism in divalent Eu-perovskites, J. Appl. Phys. 105, 053905 (2009).

4

H. Sadat Nabi and R. Pentcheva,

Effect of strain on the stability and electronic properties of ferrimagnetic Fe2-xTixO3 heterostructures from correlated band theory, J. Appl. Phys. 106, 073912 (2009).

5

K. Otte, R. Pentcheva, W.W. Schmahl, and J.R. Rustad,

Pressure induced structural and electronic transitions in FeOOH from first principles,Phys. Rev. B 80, 205116 (2009).

 

2008

 1

R. Pentcheva and W.E.Pickett,

Ionic relaxation contribution to the electronic reconstruction at the n-type LaAlO3/SrTiO3 interface,
Phys. Rev. B 78, 205106 (2008).

2

R. Pentcheva and H.Sadat Nabi,

Interface magnetism at Fe2O3/FeTiO3 Heterostructures, Phys. Rev. B 77, 172405 (2008).

3

B. Hjörvarsson and R. Pentcheva,

Modern growth problems and growth techniques, Magnetic Heterostructures: Advances and Perspectives in Spinstructures and Spintransport , Series: Springer Tracts in Modern Physics, H. Zabel, S. Bader (Eds.); ISBN: 978-3-540-73461-1, p.1-44 (2008).

4

R. Pentcheva, J. Rundgren, W. Moritz, S. Frank, D. Schrupp, and M. Scheffler,

A Combined DFT/LEED-Approach for Complex Oxide Surface Structure Determination: Fe3O4 (001)Surf. Science 602, 1299 (2008).

5

R. Pentcheva, N. Mulakaluri, W. E. Pickett, H.-G. Kleinhenz, W. Moritz and M. Scheffler,

Compensation Mechanisms and Functionality of Transition Metal Oxide Surfaces and Interfaces: A Density Functional Theory Study, "High Performance Computing in Science and Engineering", Springer-Verlag, p. 709 (2008)

6

M. Fonin, Yu.S. Dedkov, R. Pentcheva, U. Rüdiger and G. Güntherodt,
Spin-Resolved Photelectron Spectroscopy on Fe3O4 - revisited, J. Phys.: Condens. Matter 20 142201 (2008).

 

2007

 1

R. Pentcheva and W.E. Pickett,

Correlation-Driven Charge Order at the Interface of a Mott and a Band Insulator, Phys. Rev. Lett. 99, 016802 (2007).

2

M. Fonin, Yu.S. Dedkov, R. Pentcheva, U. Rüdiger and G. Güntherodt,
Magnetite: A Search for the Half-Metallic State, J. Phys.: Condens. Matter 19, 315217 (2007).

3

R. Ranjan, H. Sadat Nabi and R. Pentcheva,

Electronic Structure and Magnetism in EuTiO3 : a first principles study, J. Phys.: Cond. Matt. 19, 406217 (2007).

 

2006

 1

R. Pentcheva and W.E. Pickett,

Charge localization or itineracy at LaAlO3/SrTiO3 interfaces: Hole polarons, oxygen vacancies, and mobile electrons , Phys. Rev. B 74, 035112 (2006).

2

R. Pentcheva,

Predicting the Stability and Properties of Mineral Surfaces at Ambient Pressures, InSiDE (Innovatives Supercomputing in Deutschland) 4, 15 (2006).

 

2005

 1

M. Fonin, R. Pentcheva, Yu. S. Dedkov, M. Sperrlich, D.V. Vyalikh, M. Scheffler, U. Rüdiger, and G. Güntherodt,

Surface Electronic Structure of Fe3O4(100): Evidence of a Half-Metal to Metal Transition,

Phys. Rev. B 72, 104436 (2005).

2

R. Pentcheva, F. Wendler, H.L. Meyerheim, W. Moritz, N. Jedrecy, and M. Scheffler,

Jahn-Teller stabilization of a "polar" metal oxide surface: Fe3O4 (001)Phys. Rev. Lett. 94, 126101, (2005).

3

R. Pentcheva,
Ab initio Study of Microscopic Processes in the Growth of Co on Cu(001), Appl. Phys. A 80, 971 (2005).

4

R. Pentcheva, F. Wagner, W. Moritz, and M. Scheffler,
Structure, Energetics and Properties of Fe3O4(001) from First Principles, in "High Performance Computing in Science and Engineering",  s. 375, Springer Verlag, 2005.

 

1997-2004

 1

R. Pentcheva, K. Fichthorn, M. Scheffler, T. Bernhard, R. Pfandzelter and H.Winter,

Non-Arrhenius behavior in heteroepitaxial metal growth, Phys. Rev. Lett. 90, 076101 (2003).

2

R. Pentcheva and M. Scheffler,

Initial adsorption of Co on Cu(001): A first-principles investigation, Phys. Rev. B 65,155418 (2002).

3

K.A. Fichthorn, M.L. Merrick, R. Pentcheva, and M. Scheffler,

Island nucleation in metal thin-film growth, Proc. NATO ARW on Atomistic Aspects of Epitaxial Growth (Corfu, Greece), Kluwer Academic Publ., Dodrecht 87-97 (2002).

4

R. Pentcheva,

Theory of adsorption, diffusion, and growth of cobalt on Cu(001), Dissertation, FU Berlin, ISBN 3-89825-184-5 (2000).

5

R. Pentcheva and M. Scheffle,

Stable and metastable structures of Co on Cu(001): an ab initio study, Phys. Rev. B 61, 2211 (2000).

6

F. Nouvertné, U. May, M. Bamming, A. Rampe, U. Korte, G. Güntherodt, R. Pentcheva and M. Scheffler,

Atomic exchange processes and bimodal initial growth of Co on Cu(001), Phys. Rev B 60,14382 (1999).

7

R. Pentcheva and S. Blügel,

Ab-initio Rechnungen zum Zusammenhang zwischen Magnetismus und Struktur ultradünner magnetischer Filme, Jülich Reports 3364 (1997).