Troels Markussen
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View article: Resonance-Enhanced Vibrational Spectroscopy of Molecules on a Superconductor
Resonance-Enhanced Vibrational Spectroscopy of Molecules on a Superconductor Open
Molecular vibrational spectroscopy with the scanning tunneling microscope is feasible but usually detects few vibrational modes. We harness sharp Yu-Shiba-Rusinov states observed from molecules on a superconductor to significantly enhance …
View article: Magnetocrystalline anisotropy of Fe, Co, and Ni slabs from density functional theory and tight-binding models
Magnetocrystalline anisotropy of Fe, Co, and Ni slabs from density functional theory and tight-binding models Open
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View article: QuantumATK: an integrated platform of electronic and atomic-scale modelling tools
QuantumATK: an integrated platform of electronic and atomic-scale modelling tools Open
QuantumATK is an integrated set of atomic-scale modelling tools developed since 2003 by professional software engineers in collaboration with academic researchers. While different aspects and individual modules of the platform have been pr…
View article: Efficient first-principles calculation of phonon assisted photocurrent in large-scale solar cell devices
Efficient first-principles calculation of phonon assisted photocurrent in large-scale solar cell devices Open
We present a straightforward and computationally cheap method to obtain the phonon-assisted photocurrent in large-scale devices from first-principles transport calculations. The photocurrent is calculated using nonequilibrium Green's funct…
View article: First-principles electron transport with phonon coupling: Large scale at low cost
First-principles electron transport with phonon coupling: Large scale at low cost Open
Phonon-assisted tunneling plays a crucial role for electronic device\nperformance and even more so with future size down-scaling. We show how one can\ninclude this effect in large-scale first-principles calculations using a single\n"specia…
View article: Electron-phonon scattering from Green's function transport combined with molecular dynamics: Applications to mobility predictions
Electron-phonon scattering from Green's function transport combined with molecular dynamics: Applications to mobility predictions Open
We present a conceptually simple method for treating electron-phonon\nscattering and phonon limited mobilities. By combining Green's function based\ntransport calculations and molecular dynamics (MD), we obtain a temperature\ndependent tra…
View article: Interface band gap narrowing behind open circuit voltage losses in Cu2ZnSnS4 solar cells
Interface band gap narrowing behind open circuit voltage losses in Cu2ZnSnS4 solar cells Open
We present evidence that bandgap narrowing at the heterointerface may be a major cause of the large open circuit voltage deficit of Cu2ZnSnS4/CdS solar cells. Bandgap narrowing is caused by surface states that extend the Cu2ZnSnS4 valence …
View article: Performance study of strained III–V materials for ultra-thin body transistor applications
Performance study of strained III–V materials for ultra-thin body transistor applications Open
A comprehensive description of band gap and effective masses of III-V semiconductor bulk and ultra-thin body (UTB) structures under realistic biaxial and uniaxial strain is given using numerical simulations from four different electronic s…
View article: Inelastic vibrational signals in electron transport across graphene nanoconstrictions
Inelastic vibrational signals in electron transport across graphene nanoconstrictions Open
We present calculations of the inelastic vibrational signals in the\nelectrical current through a graphene nanoconstriction. We find that the\ninelastic signals are only present when the Fermi-level position is tuned to\nelectron transmiss…
View article: First-principles method for electron-phonon coupling and electron mobility: Applications to two-dimensional materials
First-principles method for electron-phonon coupling and electron mobility: Applications to two-dimensional materials Open
We present density functional theory calculations of the phonon-limited mobility in n-type monolayer graphene, silicene and MoS$_2$. The material properties, including the electron-phonon interaction, are calculated from first-principles. …
View article: Comprehensive comparison and experimental validation of band-structure calculation methods in III–V semiconductor quantum wells
Comprehensive comparison and experimental validation of band-structure calculation methods in III–V semiconductor quantum wells Open
We present and thoroughly compare band-structures computed with density functional theory,
\ntight-binding, k p and non-parabolic effective mass models. Parameter sets for the non-parabolic C,
\nthe L and X valleys and intervalley bandgaps…
View article: Nonequilibrium spin texture within a thin layer below the surface of current-carrying topological insulator Bi$_2$Se$_3$: A first-principles quantum transport study
Nonequilibrium spin texture within a thin layer below the surface of current-carrying topological insulator Bi$_2$Se$_3$: A first-principles quantum transport study Open
We predict that unpolarized charge current injected into a ballistic thin film of prototypical topological insulator (TI) Bi$_2$Se$_3$ will generate a {\it noncollinear spin texture} $\mathbf{S}(\mathbf{r})$ on its surface. Furthermore, th…
View article: Nonequilibrium spin density around surfaces of current-carrying topological insulator thin film: A first-principles quantum transport study
Nonequilibrium spin density around surfaces of current-carrying topological insulator thin film: A first-principles quantum transport study Open
We study microscopic details, over $\lesssim 1$ \AA{} length scale, of the nonequilibrium spin density $\mathbf{S}(\mathbf{r})$ driven by unpolarized charge current injection into a ballistic thin film of Bi$_2$Se$_3$ as a prototypical top…
View article: Modeling approaches for band-structure calculation in III-V FET quantum wells
Modeling approaches for band-structure calculation in III-V FET quantum wells Open
We compare band-structure calculations obtained with modeling approaches hierarchically spanning from density functional theory to tight-binding, k⋅p and non-parabolic effective mass descriptions. We consider III-V quantum-wells with thick…