Publication list for members of
E165 - Institute of Materials Chemistry
E165-03 Theoretical Chemistry
as authors or essentially involved persons
Printed Original Contributions
2019 - 2019
27 records
Publications in Scientific Journals
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A. Kundu, F. Otte, J. Carrete, P. Erhart, W. Li, N. Mingo, G.K.H. Madsen:
"Effect of local chemistry and structure on thermal transport in doped GaAs";
Physical Review Materials,
3
(2019),
094602.
More information
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M. Arrigoni, G.K.H. Madsen:
"Comparing the performance of LDA and GGA functionals in predicting the lattice thermal conductivity of semiconductor materials: the cases of AlAs and BAs";
Computational Materials Science,
156
(2019),
354
- 360.
More information
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J. Carrete, V. Ngoc Tuoc, G.K.H. Madsen:
"Using nanotubes to study the phonon spectrum of two-dimensional materials";
Physical Chemistry Chemical Physics,
21
(2019),
5215
- 5223.
More information
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J. Carrete, M. Lopéz-Suaréz, M. Raya-Moreno, A. Bochkarev, M. Royo, G.K.H. Madsen, X. Cartoixà, N. Mingo, R. Rurali:
"Phonon transport across crystal-phase interfaces and twin boundaries in semiconducting nanowires";
Nanoscale,
11
(2019),
16007
- 16016.
More information
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P. Kaur, G.K.H. Madsen, C. Bera:
"Thermoelectric figure of merit and thermal conductivity of type-I clathrate alloy nanowires";
MRS Communications,
9
(2019),
370
- 374.
More information
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A. García-Fuente, J. Carrete, A. Vega, L. Gallego:
"Tunable gap in stable arsenene nanoribbons opens the door to electronic applications";
RSC Advances,
9
(2019),
11818
- 11823.
More information
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N. A. Katcho, J. Carrete, M. Reynaud, G. Rousse, M. Casas-Cabanas, N. Mingo, J. Rodriguez-Carvajal, J. Carrasco:
"An investigation of the structural properties of Li and Na fast ion conductors using high-throughput bond-valence calculations and machine learning";
Journal of Applied Crystallography,
52
(2019),
148
- 157.
More information
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X. Chen, J. Carrete, S. Sullivan, A. van Roekeghem, Z. Li, X. Li, J. Zhou, N. Mingo, L. Shi:
"Coupling of Spinons with Defects and Phonons in the Spin Chain Compound Ca2CuO3";
Physical Review Letters,
122
(2019),
185901.
More information
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A. van Roekeghem, B. Vermeersch, J. Carrete, N. Mingo:
"Thermal Resistance of GaN/AlN Graded Interfaces";
Physical Review Applied,
11
(2019),
034036.
More information
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R. Gupta, B. Kaur, J. Carrete, C. Bera:
"A theoretical model of the thermoelectric properties of SnSxSe1−x and how to further enhance its thermoelectric performance";
Journal of Applied Physics,
126
(2019),
225105.
More information
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G. Romano, A. M. Kolpak, J. Carrete:
"Parameter-free model to estimate thermal conductivity in nanostructured materials";
Physical Review B,
100
(2019),
4.
More information
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Sami Dzsaber, X. Yan, M. Taupin, Gaku Eguchi, A. Prokofiev, T. Shiroka, P. Blaha, O. Rubel, S.E. Grefe, H.-H. Lai, Q. Si, S. Paschen:
"Giant spontaneous Hall effect in a nonmagnetic Weyl-Kondo semimetal";
Condensed Matter Strongly Correlated Electrons,
8 Oct 2019
(2019),
1811.02819;
1
- 18.
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F. Tran, J. Doumont, P. Blaha, M. Marques, S. Botti, A. Bartok:
"On the calculation of the bandgap of periodic solids with MGGA functionals using the total energy";
Journal of Chemical Physics,
151
(2019),
16102.
More information
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F. Tran, J. Doumont, L. Kalantari, A. Huran, M. Marques, P. Blaha:
"Semilocal exchange-correlation potentials for solid-state calculations: Current status and future directions";
Journal of Applied Physics,
126
(2019),
110902.
More information
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P. Borlido, T. Aull, A. Huran, F. Tran, M. Marques, S. Botti:
"Large-Scale Benchmark of Exchange-Correlation Functionals for the Determination of Electronic Band Gaps of Solids";
Journal of Chemical Theory and Computation,
15
(2019),
5069
- 5079.
More information
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F. Tran, L. Kalantari, B. Traore, X. Rocquefelte, P. Blaha:
"Nonlocal van der Waals functionals for solids: Choosing an appropriate one";
Physical Review Materials,
3
(2019),
063602.
More information
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P. Kovacs, F. Tran, P. Blaha, G.K.H. Madsen:
"Comparative study of the PBE and SCAN functionals: The particular case of alkali metals";
Journal of Chemical Physics,
150
(2019),
164119.
More information
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J. Doumont, F. Tran, P. Blaha:
"Limitations of the DFT-1/2 method for covalent semiconductors and transition-metal oxides";
Physical Review B,
99
(2019),
115101.
More information
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J. Zdenek, F. Kraushofer, M. Bichler, J. Balajka, J. Hulva, J. Pavelec, I. Sokolovic, M. Müllner, M. Setvin, M. Schmid, U. Diebold, P. Blaha, G. Parkinson:
"Partially Dissociated Water Dimers at the Water−Hematite Interface";
ACS Energy Letters,
4
(2019),
390
- 396.
More information
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L. Felgitsch, M. Bichler, J. Burkart, B. Fiala, T. Häusler, R. Hitzenberger, H. Grothe:
"Heterogeneous Freezing of Liquid Suspensions Including Juices and Extracts from Berries and Leaves from Perennial Plants";
Atmosphere,
10 (1)
(2019),
37;
1
- 22.
More information
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B. Traore, G. Bouder, W. Lafargue-Dit-Hauret, X. Rocquefelte, C. Katan, F. Tran, M. Kepenekian:
"Efficient and accurate calculation of band gaps of halide perovskites with the Tran-Blaha modified Becke-Johnson potential";
Physical Review B,
99
(2019),
035139.
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T. Wang, J. Carrete, N. Mingo, G.K.H. Madsen:
"Phonon scattering by dislocations in GaN";
ACS Applied Materials & Interfaces,
11
(2019),
6 pages.
More information
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M. Bagheri, P. Blaha:
"DFT calculations of energy dependent XPS valence band spectra";
Journal of Electron Spectroscopy and Related Phenomena,
230
(2019),
1
- 9.
More information
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M. Arrigoni, G.K.H. Madsen:
"Comparing the performance of LDA and GGA functionals in predicting the lattice thermal conductivity of III-V semiconductor materials in the zincblende structure: The cases of AlAs and BAs";
Computational Materials Science,
156
(2019),
354
- 356.
More information
Contributions to Proceedings
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L. Lindenthal, J. Popovic, J. Raschhofer, T. Ruh, R. Rameshan, A. Nenning, A.K. Opitz, Ch. Rameshan:
"Characterization of novel doped perovskite catalysts - tailored exsolution of metal nanoparticles";
in: "Vienna Young Scientists Symposium",
Book-of-Abstracts.com / D.I. Krebs,
Gumpoldskirchen,
2019,
ISBN: 978-3-9504017-9-0,
98
- 99.
More information
Talks and Poster Presentations (with Proceedings-Entry)
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L. Lindenthal, R. Rameshan, J. Popovic, T. Ruh, J. Raschhofer, A. Nenning, A.K. Opitz, Ch. Rameshan:
"Tailoring Catalyst Surfaces for Chemical Energy Conversion - Operando Spectroscopic Studies of Nanoparticle Exsolution";
Talk: E-MRS 2019 Fall Meeting,
Warschau;
09-16-2019
- 09-19-2019; in: "E-MRS Conference Programme - Fall Meeting 2019",
(2019),
323.
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L. Lindenthal, J. Popovic, J. Raschhofer, T. Ruh, R. Rameshan, A. Nenning, A.K. Opitz, Ch. Rameshan:
"Enhancing Catalytic Activity by Electrochemically driven Metal Nanoparticle Exsolution - Controlling the Catalyst Surface Structure in Real Time";
Talk: Operando Surface Catalysis Meeting,
Oslo;
01-29-2019
- 02-01-2019; in: "Operando Surface Catalysis Meeting",
(2019),
35 pages.
