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Stukowski, Alexander ; Fransson, Erik ; Mock, Markus ; Erhart, Paul :
Atomicrex—a general purpose tool for the construction of atomic interaction models.
[Online-Edition: http://doi.org/10.1088/1361-651X/aa6ecf]
In: Modelling and Simulation in Materials Science and Engineering, 25 (5) 055003 (1-9). ISSN 0965-0393
[Artikel], (2017)

Erhart, Paul ; Albe, Karsten :
Dopants and dopant–vacancy complexes in tetragonal lead titanate: A systematic first principles study.
[Online-Edition: http://dx.doi.org/10.1016/j.commatsci.2015.02.029]
In: Computational Materials Science, 103 pp. 224-230. ISSN 09270256
[Artikel], (2015)

Erhart, Paul ; Klein, Andreas ; Åberg, Daniel ; Sadigh, Babak :
Efficacy of the DFT + U formalism for modeling hole polarons in perovskite oxides.
[Online-Edition: http://dx.doi.org/10.1103/PhysRevB.90.035204]
In: Physical Review B, 90 (3) 035204. ISSN 1098-0121
[Artikel], (2014)
Note:

SFB 595 B7

Li, Shunyi ; Chen, Feng ; Schafranek, Robert ; Bayer, Thorsten J. M. ; Rachut, Karsten ; Fuchs, Anne ; Siol, Sebastian ; Weidner, Mirko ; Hohmann, Mareike ; Pfeifer, Verena ; Morasch, Jan ; Ghinea, Cosmina ; Arveux, Emmanuel ; Günzler, Richard ; Gassmann, Jürgen ; Körber, Christoph ; Gassenbauer, Yvonne ; Säuberlich, Frank ; Rao, Gutlapalli Venkata ; Payan, Sandrine ; Maglione, Mario ; Chirila, Cristina ; Pintilie, Lucian ; Jia, Lichao ; Ellmer, Klaus ; Naderer, Michael ; Reichmann, Klaus ; Böttger, Ulrich ; Schmelzer, Sebastian ; Frunza, Raluca C. ; Uršič, Hana ; Malič, Barbara ; Wu, Wen-Bin ; Erhart, Paul ; Klein, Andreas :
Intrinsic energy band alignment of functional oxides.
[Online-Edition: http://dx.doi.org/10.1002/pssr.201409034]
In: physica status solidi (RRL) - Rapid Research Letters, 8 (6) pp. 571-576. ISSN 18626254
[Artikel], (2014)
Note:

SFB 595 B7

Genenko, Yuri A. ; Hirsch, Ofer ; Erhart, Paul :
Surface potential at a ferroelectric grain due to asymmetric screening of depolarization fields.
[Online-Edition: http://dx.doi.org/10.1063/1.4867984]
In: Journal of Applied Physics, 115 (10) p. 104102. ISSN 0021-8979
[Artikel], (2014)
Note:

SFB 595 C5

Tramontina, Diego ; Erhart, Paul ; Germann, Timothy ; Hawreliak, James ; Higginbotham, Andrew ; Park, Nigel ; Ravelo, Ramón ; Stukowski, Alexander ; Suggit, Mathew ; Tang, Yizhe ; Wark, Justin ; Bringa, Eduardo :
Molecular dynamics simulations of shock-induced plasticity in tantalum.
[Online-Edition: http://dx.doi.org/10.1016/j.hedp.2013.10.007]
In: High Energy Density Physics, 10 pp. 9-15. ISSN 15741818
[Artikel], (2014)

Pfeifer, Verena ; Erhart, Paul ; Li, Shunyi ; Rachut, Karsten ; Morasch, Jan ; Brötz, Joachim ; Reckers, Philip ; Mayer, Thomas ; Rühle, Sven ; Zaban, Arie ; Mora Seró, Iván ; Bisquert, Juan ; Jaegermann, Wolfram ; Klein, Andreas :
Energy Band Alignment between Anatase and Rutile TiO2.
[Online-Edition: http://dx.doi.org/10.1021/jz402165b]
In: The Journal of Physical Chemistry Letters, 4 (23) pp. 4182-4187. ISSN 1948-7185
[Artikel], (2013)
Note:

SFB 595 B7

Erhart, Paul ; Träskelin, Petra ; Albe, Karsten :
Formation and switching of defect dipoles in acceptor-doped lead titanate: A kinetic model based on first-principles calculations.
[Online-Edition: http://dx.doi.org/10.1103/PhysRevB.88.024107]
In: Physical Review B, 88 (2) 024107(1-10). ISSN 1098-0121
[Artikel], (2013)
Note:

SFB 595 C1

Agoston, Peter ; Erhart, Paul ; Klein, Andreas ; Albe, Karsten :
Geometry, electronic structure and thermodynamic stability of intrinsic point defects in indium oxide.
[Online-Edition: http://iopscience.iop.org/0953-8984/21/45/455801/]
In: Journal of Physics: Condensed Matter, 21 (45) pp. 455801-1. ISSN 0953-8984
[Artikel], (2009)
Note:

SFB 595 Cooperation C2, D3

Erhart, Paul ; Albe, Karsten :
Modeling the electrical conductivity in BaTiO3 on the basis of first-principles calculations.
[Online-Edition: http://jap.aip.org/resource/1/japiau/v104/i4/p044315_s1]
In: J. Appl. Phys., 104 (4) 044315-044315-9.
[Artikel], (2008)

Erhart, Paul ; Albe, Karsten :
Modeling the electrical conductivity in BaTiO[sub 3] on the basis of first-principles calculations.
[Online-Edition: http://dx.doi.org/10.1063/1.2956327]
In: Journal of Applied Physics, 104 (4) 044315-1-044315-8. ISSN 00218979
[Artikel], (2008)
Note:

SFB 595 C1

Eichel, Rüdiger-A. ; Erhart, Paul ; Träskelin, Petra ; Albe, Karsten ; Kungl, Hans ; Hoffmann, Michael J. :
Defect-Dipole Formation in Copper-Doped PbTiO3 Ferroelectrics.
[Online-Edition: http://dx.doi.org/10.1103/PhysRevLett.100.095504]
In: Physical Review Letters, 100 (9) 095504-1. ISSN 0031-9007
[Artikel], (2008)
Note:

SFB 595 Cooperation A2, B1, C2

Erhart, Paul ; Eichel, Rüdiger-A. ; Träskelin, Petra ; Albe, Karsten :
Association of oxygen vacancies with impurity metal ions in lead titanate.
[Online-Edition: http://dx.doi.org/10.1103/PhysRevB.76.174116]
In: Physical review / B, 76 (17) 174116-1-174116-12.
[Artikel], (2007)
Note:

SFB 595 Cooperation B1, C1, C2

Erhart, Paul ; Albe, Karsten :
Thermodynamics of mono- and di-vacancies in barium titanate.
[Online-Edition: http://dx.doi.org/10.1063/1.2801011]
In: Journal of Applied Physics, 102 (8) 084111-1. ISSN 00218979
[Artikel], (2007)
Note:

SFB 595 C1

Mueller, Michael ; Erhart, Paul ; Albe, Karsten :
Thermodynamics of L1(0) ordering in FePt nanoparticles studied by Monte Carlo simulations based on an analytic bond-order potential.
[Online-Edition: http://prb.aps.org/abstract/PRB/v76/i15/e155412]
In: Phys. Rev. B, 76 (15)
[Artikel], (2007)

Mueller, Michael ; Erhart, Paul ; Albe, Karsten :
Analytic bond-order potential for bcc and fcc iron - comparison with established embedded-atom method potentials.
[Online-Edition: http://iopscience.iop.org/0953-8984/19/32/326220/]
In: J. Phys.: Condens. Mater., 19 (32) 326220-1-326220-23.
[Artikel], (2007)
Note:

SFB 595 C2

Erhart, Paul ; Klein, Andreas ; Egdell, Russell ; Albe, Karsten :
Band structure of indium oxide: Indirect versus direct band gap.
[Online-Edition: http://dx.doi.org/10.1103/PhysRevB.75.153205]
In: Physical Review B, 75 (15) pp. 153205-1. ISSN 1098-0121
[Artikel], (2007)
Note:

SFB 595 Cooperation C2, D3

Erhart, Paul :
Intrinsic Point Defects in Zinc Oxide: Modeling of Structural, Electronic, Thermodynamic and Kinetic Properties.
[Online-Edition: urn:nbn:de:tuda-tuprints-7266]
Technische Universität , Darmstadt
[Dissertation], (2006)

Erhart, Paul ; Juslin, Niklas ; Goy, Oliver ; Nordlund, Kai ; Müller, Ralf ; Albe, Karsten :
Analytic bond-order potential for atomistic simulations of zinc oxide.
[Online-Edition: http://dx.doi.org/10.1088/0953-8984/18/29/003]
In: Journal of Physics: Condensed Matter, 18 (29) pp. 6585-6605. ISSN 0953-8984
[Artikel], (2006)
Note:

SFB 595 Cooperation C2, C3

Erhart, Paul ; Albe, Karsten ; Klein, Andreas :
First-principles study of intrinsic point defects in ZnO: Role of band structure, volume relaxation, and finite-size effects.
[Online-Edition: http://dx.doi.org/10.1103/PhysRevB.73.205203]
In: Physical Review B, 73 (20) pp. 205203-1. ISSN 1098-0121
[Artikel], (2006)
Note:

SFB 595 Cooperation C2, D3

Erhart, Paul ; Albe, Karsten :
Diffusion of zinc vacancies and interstitials in zinc oxide.
[Online-Edition: http://dx.doi.org/10.1063/1.2206559]
In: Applied Physics Letters, 88 (20) 201918-1-201918-3. ISSN 00036951
[Artikel], (2006)
Note:

SFB 595 C2

Erhart, Paul ; Albe, Karsten :
First-principles study of migration mechanisms and diffusion of oxygen in zinc oxide.
[Online-Edition: http://dx.doi.org/10.1103/PhysRevB.73.115207]
In: Physical Review B, 73 (11) pp. 115207-1. ISSN 1098-0121
[Artikel], (2006)
Note:

SFB 595 C2

Erhart, Paul :
Intrinsic point defects in zinc oxide: modeling of structural, electronic, thermodynamic and kinetic properties.
[Online-Edition: http://elib.tu-darmstadt.de/diss/000726]
Technische Universität , Darmstadt
[Dissertation]

Erhart, Paul ; Klein, Andreas ; Albe, Karsten :
First-principles study of the structure and stability of oxygen defects in zinc oxide.
[Online-Edition: http://dx.doi.org/10.1103/PhysRevB.72.085213]
In: Physical Review B, 72 (8) 085213-1-085213-7. ISSN 1098-0121
[Artikel], (2005)
Note:

SFB 595 Cooperation C2, D3

Erhart, Paul ; Klein, Andreas ; Albe, Karsten :
First-principles study of the structure and stability of oxygen defects in zinc oxide.
[Online-Edition: http://dx.doi.org/10.1103/PhysRevB.72.085213]
In: Physical Review B, 72 (8) 085213. ISSN 1098-0121
[Artikel], (2005)

Davila, L. P. ; Erhart, Paul ; Bringa, E. M. ; Meyers, M. A. ; Lubarda, V. A. ; Schneider, M. S. ; Becker, R. ; Kumar, M. :
Atomistic modeling of shock-induced void collapse in copper.
In: Applied Physics Letters, 86 161902-1(1-3).
[Artikel], (2005)

Bringa, E. M. ; Cazamias, J. U. ; Erhart, Paul ; Stölken, J. ; Tanushev, N. ; Wirth, B. D. ; Rudd, R. E. ; Caturla, M. J. :
Atomistic shock Huoniot simulation of single-crystal copper.
In: Journal of applied physics, 96 p. 3793.
[Artikel], (2004)

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