Publikationsliste für
Georg Madsen
E165 - Institut für Materialchemie
als Autorin / Autor bzw. wesentlich beteiligte Person
2000 - 2019
59 Datensätze
Die Publikationen der Fakultät für Technische Chemie sind erst ab dem Jahr 2002 vollzählig in der Publikationsdatenbank enthalten. Publikationen aus den Jahren vor 2002 können, müssen aber nicht in der Datenbank vorhanden sein.
Zeitschriftenartikel
T. Wang, J. Carrete, A. van Roekeghem, N. Mingo, G.K.H. Madsen:
"Ab initio phonon scattering by dislocations";
Physical Review B,
95
(2017),
245304;
S. 1
- 7.
T. Wang, J. Carrete, N. Mingo, G.K.H. Madsen:
"Phonon scattering by dislocations in GaN";
ACS Applied Materials & Interfaces,
11
(2019),
6 S.
J. Wang, G.K.H. Madsen, R. Drautz:
"Grain boundaries in bcc-Fe: a density-functional theory and tight-binding study";
Modelling and Simulation in Materials Science and Engineering,
26
(2018),
025008;
S. 1
- 23.
F. Tran, P. Kovacs, L. Kalantari, G.K.H. Madsen, P. Blaha:
"Orbital-free approximations to the kinetic-energy density in exchange-correlation MGGA functionals: Tests on solids";
Journal of Chemical Physics,
149
(2018),
S. 144105.
R. Stern, T. Wang, J. Carrete, N. Mingo, G.K.H. Madsen:
"The influence of point defects on the thermal conductivity in FeSi";
Physical Review B,
97
(2018),
195201.
R. Stern, G.K.H. Madsen:
"Ab-initio investigation of the anomalous phonon softening in FeSi";
Physical Review B,
94
(2016),
S. 144304-1
- 144304-7.
K. Schwarz, P. Blaha, G.K.H. Madsen:
"Electronic structure calculations of solids using the WIEN2k package for material sciences";
Computer Physics Communications,
147
(2002),
S. 71
- 76.
G.K.H. Madsen, K. Schwarz, P. Blaha, D.J. Singh:
"Electronic structure and transport in type-I and type-VIII clathrates containing strontium, barium, and europium";
Physical Review B,
68
(2003),
S. 125212
- 125217.
G.K.H. Madsen, J. Carrete, M. J. Verstraete:
"BoltzTraP2, a program for interpolating band structures and calculating semi-classical transport coefficients";
Computer Physics Communications,
231
(2018),
140;
145 S.
G.K.H. Madsen, P. Blaha, K. Schwarz:
"On the existence of non-nuclear maxima in simple metals";
Journal of Chemical Physics,
117
(2002),
17;
S. 8030
- 8035.
G.K.H. Madsen, P. Blaha:
"Collapse of the antiferromagnetic ground state in the alkali-metal electrosodalites";
Physical Review B,
67
(2003),
S. 085107
- 085112.
F. Legrain, A. Roekeghem, S. Curtarolo, J. Carrete, G.K.H. Madsen, N. Mingo:
"Vibrational properties of metastable polymorph structures by machine learning";
Journal of Chemical Information and Modeling,
58
(2018),
6 S.
F. Legrain, J. Carrete, A. van Roekeghem, G.K.H. Madsen, N. Mingo:
"Materials Screening for the Discovery of New Half-Heuslers: Machine Learning versus ab Initio Methods";
Journal of Physical Chemistry B,
Special Issue: Miquel B. Salmeron Festschrift
(2017),
1;
S. 1
- 8.
R. Laskowski, G.K.H. Madsen, P. Blaha, K. Schwarz:
"Magnetic structure and electric-field gradients of uranium dioxide: An ab initio study";
Physical Review B,
69
(2004),
S. 140408(R).
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.
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),
S. 164119.
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),
S. 370
- 374.
A. Katre, J. Carrete, T. Wang, G.K.H. Madsen, N. Mingo:
"Phonon transport unveils the prevalent point defects in GaN";
Physical Review Materials,
2
(2018),
5.
A. Katre, J. Carrete, B. Dongre, G.K.H. Madsen, N. Mingo:
"Exceptionally Strong Phonon Scattering by B Substitution in Cubic SiC";
Physical Review Letters,
119
(2017),
075902;
S. 1
- 6.
Simen Eliassen, A. Katre, G.K.H. Madsen, C. Persson, O. Lovvik, K. Berland:
"Lattice thermal conductivity of TixZryHf1−x−yNiSn half-Heusler alloys calculated from first principles: Key role of nature of phonon modes";
Physical Review B,
95
(2017),
045202;
S. 1
- 9.
B. Dongre, T. Wang, G.K.H. Madsen:
"Comparison of the Green-Kubo and homogeneous non-equilibrium molecular dynamics methods for calculating thermal conductivity";
Modelling and Simulation in Materials Science and Engineering,
25
(2017),
25;
S. 1
- 8.
B. Dongre, J. Carrete, N. Mingo, G.K.H. Madsen:
"Ab-inito lattice thermal conductivity of bulk and thin-film α-Al2O3";
MRS Communications,
8
(2018),
3;
S. 1119
- 1123.
B. Dongre, J. Carrete, A. Katre, N. Mingo, G.K.H. Madsen:
"Resonant phonon scattering in semiconductors";
Journal of Materials Chemistry C,
6
(2018),
S. 4961
- 4967.
A. Dewandre, O. Hellman, S. Bhattacharya, A.H. Romero, G.K.H. Madsen, M. J. Verstraete:
"Two-Step Phase Transition in SnSe and the Origins of its High Power Factor from First Principles";
Physical Review Letters,
117
(2016),
27;
S. 276601-1
- 276601-6.
R. Chmielowski, S. Bhattacharya, S. Jacob, D. Pere, A. Jakob, K. Moriya, B. Delatouche, P. Roussel, G.K.H. Madsen, G. Dennler:
"Strong Reduction of Thermal Conductivity and Enhanced Thermoelectric Properties in CoSbS1-xSex Paracostibite";
Scientific Reports,
7
(2017),
46630;
S. 1
- 11.
J. Carrete, B. Vermeersch, A. Katre, A. van Roekeghem, T. Wang, G.K.H. Madsen, N. Mingo:
"almaBTE: A solver of the space-time dependent Boltzmann transport equation for phonons in structured materials";
Computer Physics Communications,
220
(2017),
220;
S. 351
- 362.
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),
S. 5215
- 5223.
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),
S. 16007
- 16016.
S. Bhattacharya, G.K.H. Madsen:
"A novel p-type half-Heusler from high-throughput transport and defect calculations";
Journal of Materials Chemistry C,
4
(2016),
S. 11261
- 11268.
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),
S. 354
- 356.
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),
S. 354
- 360.
M. Arrigoni, J. Carrete, N. Mingo, G.K.H. Madsen:
"First-principles quantitative prediction of the lattice thermal conductivity in random semiconductor alloys: The role of force-constant disorder";
Physical Review B,
98
(2018),
115205.
Vorträge und Posterpräsentationen (mit Tagungsband-Eintrag)
R. Laskowski, P. Blaha, K. Schwarz, G.K.H. Madsen:
"Non-collinear magnetism calculated using the APW+lo method";
Vortrag: March Meeting 2003,
Austin, TX, USA;
03.03.2003
- 07.03.2003; in: "Bulletin of the American Physical Scociety",
(2003),
ISSN: 0003-0503;
S. 119.
Vorträge und Posterpräsentationen (ohne Tagungsband-Eintrag)
K. Schwarz, P. Blaha, R. Laskowski, G.K.H. Madsen:
"Overview of WIEN2k";
Vortrag: TMR-workshop on FLAPW development,
Juelich, BRD (eingeladen);
10.02.2003
- 11.02.2003.
S. Paschen, G.K.H. Madsen, M. Rosner, A. Weidenkaff:
"Nanostructured Transition-Metal Clathrates and Clathrate-Oxide Nanocomposites";
Vortrag: SPP 1386 4th Status Meeting (2014),
Bad Aussee;
21.02.2014
- 25.02.2014.
G.K.H. Madsen, K. Schwarz, P. Blaha, D.J. Singh:
"Magnetic inclusion compounds: The alkali-electro sodalites and rare-earth containing chlathrates";
Poster: ESCM2002: Electronic Structure and Computational Magnetism,
Washington Dc, USA;
15.07.2002
- 17.07.2002.
G.K.H. Madsen, P. Kovacs, F. Tran, P. Blaha:
"Kinetic Energy Dependent Functionals in Density Functional Theory";
Vortrag: 34th Workshop on Novel Materials and Superconductors,
Schladming;
10.02.2019
- 15.02.2019.
G.K.H. Madsen, B. Dongre, A. Katre, J. Carrete, N. Mingo:
"Resonant Phonon Scattering in Semiconductors";
Vortrag: 2018 EMRS spring meeting,
2018 EMRS spring meeting (eingeladen);
18.06.2018
- 22.06.2018.
G.K.H. Madsen:
"BoltzTraP2";
Vortrag: Wien2K Workshop,
Wien;
18.08.2019
- 23.08.2019.
G.K.H. Madsen:
"Green's function approach to thermal transport";
Vortrag: Nanoscale Thermal Transport II. Chalmers,
Schweden (eingeladen);
07.10.2016.
G.K.H. Madsen:
"High Throughput DFT Calculations - Screening for New TE Compounds";
Vortrag: CIMTEC 2018 - 14th International Ceramics Congress,
Perugia (eingeladen);
04.06.2018
- 08.06.2018.
G.K.H. Madsen:
"New routes to thermoelectric half-Heusler compounds";
Vortrag: Thermoelectrics Colloquium,
Berlin (eingeladen);
24.11.2016.
G.K.H. Madsen:
"Phonon scattering by structural defects";
Vortrag: Workshop on Thermal Transport,
Leoben (eingeladen);
08.11.2018.
G.K.H. Madsen:
"Phonon superscatterers";
Vortrag: 16th Central European Symposium on Theoretical Chemistry (CESTC-18),
Srni (eingeladen);
09.09.2018
- 12.09.2018.
G.K.H. Madsen:
"Phonon superscatterers";
Vortrag: ViCoM 2018,
Vienna (eingeladen);
04.04.2018.
G.K.H. Madsen:
"Phonon superscatterers";
Vortrag: Quantum Chemistry Uni Graz,
Graz (eingeladen);
22.03.2019.
G.K.H. Madsen:
"Phonon superscatterers";
Vortrag: 2019 EMRS Spring Meeting,
Nice, France (eingeladen);
27.05.2019
- 31.05.2019.
G.K.H. Madsen:
"Point defects as phonon super scatterers";
Vortrag: 2019 MRS Fall Meeting,
Warschau (eingeladen);
16.09.2019
- 19.09.2019.
G.K.H. Madsen:
"Point defects. Carrier control and phonon scattering";
Vortrag: Joint Sino-German Workshop on Thermoelectrics,
Dresden (eingeladen);
28.06.2018
- 29.06.2018.
G.K.H. Madsen:
"Predictive calculation of thermal conductivity";
Vortrag: Summer School 2019 "Solids4Fun",
Waidhofen an der Ybbs (eingeladen);
01.07.2019
- 05.07.2019.
G.K.H. Madsen:
"Spin-orbit calculations with a p1/2 relativistic local orbital extension";
Vortrag: WIEN2002: WIEN2k Workshop @ Penn State,
PennState University, State College, USA (eingeladen);
22.07.2002
- 25.07.2002.
G.K.H. Madsen:
"The role of local chemistry in point defect phonon scattering";
Vortrag: Aalto University,
Helsinki, Finland (eingeladen);
13.12.2019.
G.K.H. Madsen:
"Thermal Transport in Defected Materials";
Vortrag: 33. Workshop on Novel Materials and Superconductors,
Obertraun (eingeladen);
11.02.2018
- 16.02.2018.
S. Ehsan, M. Arrigoni, G.K.H. Madsen, P. Blaha:
"A first-principle self-consistent phonon approach for studying the vibrational properties of the high-temperature phases of pervoskites";
Poster: DPG-Frühjahrstagung 2019,
Regensburg, Germany;
31.03.2019
- 05.04.2019.
S. Ehsan, M. Arrigoni, G.K.H. Madsen, P. Blaha:
"First principles phonon calculations for high temperature phases of perovskites";
Poster: 34th Workshop on Novel Materials and Superconductors,
Schladming;
10.02.2019
- 15.02.2019.
M. Arrigoni, J. Carrete, N. Mingo, G.K.H. Madsen:
"Role of force-constant disorder in the lattice thermal conductivity of semiconductor alloys: a first-principles study";
Vortrag: European Materials Research Society Spring Meeting 2018,
Warsaw;
18.06.2018
- 22.06.2018.
Dissertationen (eigene und begutachtete)
X. Zhao:
"Elektrochemische Interferenz";
Betreuer/in(nen), Begutachter/in(nen): R. Stadler, G.K.H. Madsen, C. Lambert;
E136 Institut fuer Theoretische Physik,
2018;
Rigorosum: 02.10.2018.
G.M. Haselmann:
"TiO2-based photocatalysis: role of defects during photocatalytic hydrogen evolution and oxidation of methanol";
Betreuer/in(nen), Begutachter/in(nen): D. Eder, J. Kunze-Liebhäuser, G.K.H. Madsen;
Institut für Materialchemie, Technische Universität Wien, Getreidemarkt 9/BC/02,1060, Vienna, Austria,
2018;
Rigorosum: 19.10.2018.
Wissenschaftliche Berichte
P. Blaha, K. Schwarz, D.F. Kvasnicka, G.K.H. Madsen, R. Laskowski:
"Berechnung der elektronischen Struktur von Festkörpern mittels des selbstentwickelten Programmpaketes WIEN2k";
Bericht für ZID-TUW;
2002.
