Publications (16)
The effect of Ta oxygen scavenger layer on HfO-based resistive switching behavior: thermodynamic stability, electronic structure, and low-bias transport
X. Zhong, I. Rungger, P. Zapol +3
Reversible resistive switching between high-resistance and low-resistance states in metal-oxide-metal heterostructures makes them very interesting for applications in random access…
Quantitative infrared near-field imaging of suspended topological insulator nanostructures
C. Lupo, J. Andzane, D. Montemurro +5
The development of nanoscale solid-state devices exploiting the promising topological surface states of topological insulator materials requires careful device engineering and impr…
I-V curves of Fe/MgO (001) single- and double-barrier tunnel junctions
J. Peralta-Ramos, A. M. Llois, I. Rungger +1
In this work, we calculate with ab initio methods the current-voltage characteristics for ideal single- and double-barrier Fe/MgO (001) magnetic tunnel junctions. The current is ca…
Finite-bias electronic transport of molecules in water solution
I. Rungger, X. Chen, U. Schwingenschlögl +1
The effects of water wetting conditions on the transport properties of molecular nano-junctions are investigated theoretically by using a combination of classical molecular dynamic…
Spin transport in higher n-acene molecules
R. Pilevarshahri, I. Rungger, T. Archer +2
We investigate the spin transport properties of molecules belonging to the acenes series by using density functional theory combined with the non-equilibrium Green's function appro…
Magnetic state electrical readout of Mn12 molecules
C. D. Pemmaraju, I. Rungger, S. Sanvito
We demonstrate that the different magnetic states of a Mn12 molecule can be distinguished in a two-probe transport experiment from a complete knowledge of the current-voltage curve…
Structural relaxation effects on interface and transport properties of Fe/MgO(001) tunnel junctions
Xiaobing Feng, O. Bengone, M. Alouani +3
The interface structure of Fe/MgO(100) magnetic tunnel junctions predicted by density functional theory (DFT) depends significantly on the choice of exchange and correlation functi…
Predicting the conductance of strongly correlated molecules: the Kondo effect in perchlorotriphenylmethyl/Au junctions
W. H. Appelt, A. Droghetti, L. Chioncel +5
Stable organic radicals integrated into molecular junctions represent a practical realization of the single-orbital Anderson impurity model. Motivated by recent experiments for per…
Transmission through correlated CuCoCu heterostructures
L. Chioncel, C. Morari, A. Ãstlin +7
The effects of local electronic interactions and finite temperatures upon the transmission across the CuCoCu metallic heterostructure are studied in a combined density func…
Fast characterization of multiplexed single-electron pumps with machine learning
N. Schoinas, Y. Rath, S. Norimoto +8
We present an efficient machine learning based automated framework for the fast tuning of single-electron pump devices into current quantization regimes. It uses a sparse measureme…
First-principles study of high conductance DNA sequencing with carbon nanotube electrodes
X. Chen, I. Rungger, C. D. Pemmaraju +2
Rapid and cost-effective DNA sequencing at the single nucleotide level might be achieved by measuring a transverse electronic current as single-stranded DNA is pulled through a nan…
Ab initio study of electron transport in dry poly(G)-poly(C) A-DNA strands
C. D. Pemmaraju, I. Rungger, X. Chen +2
The bias-dependent transport properties of short poly(G)-poly(C) A-DNA strands attached to Au electrodes are investigated with first principles electronic transport methods. By usi…
Coulomb blockade in microscopic material defects as a source of decoherence and noise in solid-state quantum circuits
R. Banerjee, L. P. Lindoy, M. Hegedus +9
The paper identifies Coulomb blockade and microwave‑driven charge tunnelling in metallic grains as a previously unrecognised source of decoherence and noise in superconducting quan…
Dynamical mean field theory algorithm and experiment on quantum computers
I. Rungger, N. Fitzpatrick, H. Chen +12
The developments of quantum computing algorithms and experiments for atomic scale simulations have largely focused on quantum chemistry for molecules, while their application in co…
Constrained-DFT method for accurate energy level alignment of metal/molecule interfaces
A. M. Souza, I. Rungger, C. D. Pemmaraju +2
We present a computational scheme for extracting the energy level alignment of a metal/molecule interface, based on constrained density functional theory and local exchange and cor…
Statistical study and parallelisation of multiplexed single-electron sources
S. Norimoto, P. See, N. Schoinas +7
Increasing electric current from a single-electron source is a main challenge in an effort to establish the standard of the ampere defined by the fixed value of the elementary char…