Zobrazeno 1 - 10
of 122
pro vyhledávání: '"Thygesen, K. S."'
We employ a first-principles computational workflow to screen for optically accessible, high-spin point defects in wide band gap two-dimensional (2D) crystals. Starting from an initial set of 5388 point defects, comprising both intrinsic and extrinsi
Externí odkaz:
http://arxiv.org/abs/2306.03095
Autor:
Gjerding, M. N., Taghizadeh, A., Rasmussen, A., Ali, S., Bertoldo, F., Deilmann, T., Holguin, U. P., Knøsgaard, N. R., Kruse, M., Manti, S., Pedersen, T. G., Skovhus, T., Svendsen, M. K., Mortensen, J. J., Olsen, T., Thygesen, K. S.
Publikováno v:
2D Mater. 8 (2021) 044002
The C2DB is a highly curated open database organizing a wealth of computed properties for more than 4000 atomically thin two-dimensional (2D) materials. Here we report on new materials and properties that were added to the database since its first re
Externí odkaz:
http://arxiv.org/abs/2102.03029
Raman spectroscopy is frequently used to identify composition, structure and layer thickness of 2D materials. Here, we describe an efficient first-principles workflow for calculating resonant first-order Raman spectra of solids within third-order per
Externí odkaz:
http://arxiv.org/abs/2001.06313
Autor:
Strange, M., Thygesen, K. S.
Publikováno v:
Phys. Rev. B 86, 195121 (2012)
Quasiparticle (QP) wave functions, also known as Dyson orbitals, extend the concept of single-particle states to interacting electron systems. Here we employ many-body perturbation theory in the GW approximation to calculate the QP wave functions for
Externí odkaz:
http://arxiv.org/abs/1204.5401
Autor:
Strange, M., Thygesen, K. S.
The calculation of electronic conductance of nano-scale junctions from first principles is a long standing problem in molecular electronics. Here we demonstrate excellent agreement with experiments for the transport properties of the gold/alkanediami
Externí odkaz:
http://arxiv.org/abs/1108.3687
Publikováno v:
Physical Review Letters 107, 156401 (2011)
We calculate the potential energy surfaces for graphene adsorbed on Cu(111), Ni(111), and Co(0001) using density functional theory and the Random Phase Approximation (RPA). For these adsorption systems covalent and dispersive interactions are equally
Externí odkaz:
http://arxiv.org/abs/1106.5375
Autor:
Garcia-Lastra, J. M., Thygesen, K. S.
Publikováno v:
Phys. Rev. Lett. 106, 187402 (2011)
The lowest electronic excitations of benzene and a set of donor-acceptor molecular complexes are calculated for the gas phase and on the Al(111) surface using the many-body Bethe-Salpeter equation (BSE). The energy of the charge-transfer excitations
Externí odkaz:
http://arxiv.org/abs/1103.0036
The electronic conductance of a benzene molecule connected to gold electrodes via thiol, thiolate, and amino anchoring groups is calculated using nonequilibrium Green functions in combination with the fully selfconsistent GW approximation. The calcul
Externí odkaz:
http://arxiv.org/abs/1101.5309
The stability of graphene nanoribbons in the presence of typical atmospheric molecules is systematically investigated by means of density functional theory. We calculate the edge formation free energy of five different edge configurations passivated
Externí odkaz:
http://arxiv.org/abs/1009.1242
Publikováno v:
Physica Status Solidi B 2011, 247, 2678-2682
We demonstrate a "bottom up" approach to the computational design of a multifunctional chemical sensor. General techniques are employed for describing the adsorption coverage and resistance properties of the sensor based on density functional theory
Externí odkaz:
http://arxiv.org/abs/1004.5334