Related papers: Large-scale atomistic density functional theory ca…
A high-throughput benchmarking technique for testing the performance of different exchange-correlation functionals and pseudopotentials is proposed and applied to bulk SnS. It is shown that, contrary to the popular view that the local…
Simulations in the warm dense matter regime using finite temperature Kohn-Sham density functional theory (FT-KS-DFT), while frequently used, are computationally expensive due to the partial occupation of a very large number of high-energy…
We study the effect of doping on the electron-phonon interaction and on the phonon frequencies in doped semiconductors, taking into account the screening in presence of free carriers at finite temperature. We study the impact of screening…
This work presents an alternative, general, and in-principle exact extension of electronic Kohn-Sham density functional theory (KS-DFT) to the fully quantum-mechanical molecular problem. Unlike in existing multi-component or…
We investigate the phonon-induced decoherence and dissipation in a donor-based charge quantum bit realized by the orbital states of an electron shared by two dopant ions which are implanted in a silicon host crystal. The dopant ions are…
Density functional theory calculations are used to show that it is possible to dope semiconducting transition metal dichalcogenides (TMD) such as MoS$_2$ and WS$_2$ with electrons and/or holes either by chemical substitution or by…
The effects of doping on the spectral properties of low doped systems are investigated by means of Coherent Potential Approximation to describe the distributed disorder induced by the impurities and Phonon-Phonon Non-Crossing Approximation…
Recent experiments demonstrated that isovalent doping system gives the similar phase diagram as the heterovalent doped cases. For example, with the phosphorous (P)-doping, the magnetic order in BaFe$_{2}$(As$_{1-x}$P$_{x}$)$_{2}$ compound…
We present a theoretical analysis of a microwave spectroscopy experiment on a charge qubit defined by a P$_2^+$ donor pair in silicon, for which we calculate Hamiltonian parameters using the effective-mass theory of shallow donors. We solve…
In the context of two-dimensional metal-free photocatalyst, we investigate the electronic, optical and excitonic properties of phosphorene derivatives within first-principles approach. While two-dimensional phosphorene does not catalyze the…
To be practical, semiconductors need to be doped. Sometimes, to nearly degenerate levels, e.g. in applications such as thermoelectric, transparent electronics or power electronics. However, many materials with finite band gaps are not…
We report low frequency charge noise measurement on silicon substrates with different phosphorus doping densities. The measurements are performed with aluminum single electron transistors (SETs) at millikelvin temperatures where the…
Developing devices that can reliably and accurately demonstrate the principles of superposition and entanglement is an on-going challenge for the quantum computing community. Modeling and simulation offer attractive means of testing early…
The phase diagram of electron-doped pnictides is studied varying the temperature, electronic density, and isotropic quenched disorder strength by means of computational techniques applied to a three-orbital ($xz$, $yz$, $xy$) spin-fermion…
The effects of doping on a one-dimensional wire in a charge density wave state are studied using the density-matrix renormalization group method. We show that for a finite number of extra electrons the ground state becomes conducting but…
In organic electronics, conductivity doping is used primarily to eliminate charge injection barriers in organic light-emitting diodes, organic photovoltaics and other electronic devices. Therefore, research on conductivity doping is…
Rare-earth-doped nitride phosphors are promising materials for solid-state lighting and photonic applications due to their thermal stability, sharp emission lines, and strong UV-blue absorption. In this work, we present a first-principles…
In metal/degenerately doped silicon bilayer structure, the interfacial flexoelectric effect due to strain gradient leads to charge carrier transfer from metal layer to the silicon layer. This excess charge carrier concentration is called…
We use the Local Density Approximation in combination with the Dynamical Mean Field Theory to investigate intermediate energy properties of the copper oxides. We identify coherent and incoherent spectral features that results from doping a…
Dispersed impurities in diamond present a flourishing platform for research in quantum informatics, spintronics and single phonon emitters. Based on the vast pool of experimental and theoretical work describing impurity atoms in diamond, we…