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Point defects have a strong impact on the performance of semiconductor and insulator materials used in technological applications, spanning microelectronics to energy conversion and storage. The nature of the dominant defect types, how they…
In this work, we present a software package in Python for high-throughput first-principles calculations of thermodynamic properties at finite temperatures, which we refer to as DFTTK (Density Functional Theory Tool Kit). DFTTK is based on…
A complete and rigorously validated open-source Python framework to automate point defect calculations using density functional theory has been developed. The framework provides an effective and efficient method for defect structure…
Defects are a universal feature of crystalline solids, dictating the key properties and performance of many functional materials. Given their crucial importance yet inherent difficulty in measuring experimentally, computational methods…
Point defects have a strong influence on the physical properties of materials, often dominating the electronic and optical behavior in semiconductors and insulators. The simulation and analysis of point defects is therefore crucial for…
While the recursive property of entropy is well known in information theory, it is rarely utilized in thermodynamics, despite entropy originating in this field. Moreover, computational tools to implement this concept within first-principles…
Self-consistent phonon (SCP) theory and its application in computing thermodynamic properties of materials are reviewed from a historical perspective. Various more recent implementations based on first-principles electronic structure…
We demonstrate the opportunities of first-principles density functional theory (DFT) calculations for the development of new metallurgical refining processes. As such, a methodology based on DFT calculations is developed to discover new…
The Python functions distributed with this article can be used for calculating the parameters of multichannel quantum defect theory models describing excited bound states of complex atoms. These parameters are obtained by fitting a model to…
Defects influence the properties and functionality of all crystalline materials. For instance, point defects participate in electronic (e.g. carrier generation and recombination) and optical (e.g. absorption and emission) processes critical…
Optically and magnetically active point defects in semiconductors are interesting platforms for the development of solid-state quantum technologies. Their optical properties are usually probed by measuring photoluminescence spectra, which…
Spin qubits associated with color centers are promising platforms for various quantum technologies. However, to be deployed in robust quantum devices, the variations of their intrinsic properties with the external conditions, and in…
The full realization of spin qubits for quantum technologies relies on the ability to control and design the formation processes of spin defects in semiconductors and insulators. We present a computational protocol to investigate the…
Condensed matter compounds typically form crystals, which break the rotational and translational invariance of space but remain invariant under a discrete set of symmetry operations. Understanding the effects allowed by this symmetry…
The package fhi98PP allows one to generate norm-conserving pseudopotentials adapted to density-functional theory total-energy calculations for a multitude of elements throughout the periodic table, including first-row and transition metal…
Significant progress has been made recently in the automation and standardization of ab initio point defect calculations. However, the task of developing, implementing, and benchmarking charge corrections for density functional theory (DFT)…
The package "fhi96md" is an efficient code to perform density-functional theory total-energy calculations for materials ranging from insulators to transition metals. The package employs first-principles pseudopotentials, and a plane-wave…
Deep level transient spectroscopy (DLTS) is used extensively to study defects in semiconductors. We demonstrate that great care should be exercised in interpreting activation energies extracted from DLTS as ionization energies. We show how…
The accurate modeling of semiconductor devices plays a critical role in the development of new technology nodes and next-generation devices. Semiconductor device designers largely rely on advanced simulation software to solve the…
Abinit is a widely used scientific software package implementing density functional theory and many related functionalities for excited states and response properties. This paper presents the novel features and capabilities, both technical…