Advanced Calculations for Defects in Materials: Electronic Structure Methods

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Empowered by ever-increasing computational power and algorithmic developments, electronic-structure simulations continue to drive research and innovation in materials science. In this context, ab-initio calculations offer an unbiased platform for the under ...

The subject of the present work is discovery and in-depth characterization of a new class of functional materials. Tuning of the bond polarity and orbital occupation with a goal of establishing balance between localization and delocalization of electrons - ...

We investigated the electronic and magnetic ground states of the cage compound FeGa3 under the presence of Fe antisite disorder (namely as Fe0.258Ga0.742) by x-ray diffraction (XRD), Mössbauer spectroscopy (MS), magnetization and electrical resistivity. Ou ...

Growth approaches that limit the interface area between layers to nanoscale regions are emerging as a promising pathway to limit the interface defect formation due to mismatching lattice parameters or thermal expansion coefficient. Interfacial defect mitig ...

In this work, we elaborate on two recently discovered invariance principles, according to which transport coefficients are, to a large extent, independent of the microscopic definition of the densities and currents of the conserved quantities being transpo ...

Designing and synthesizing efficient molecular catalysts may unlock the great challenge of controlling the CO2 reduction reaction (CO2RR) with molecular precision. Nickel phthalocyanine (NiPc) appears as a promising candidate for this task due to its adjus ...

Contradictory theoretical results for oxygen vacancies in SrTiO3 (STO) were often related to the peculiar properties of STO, which is a d(0) transition metal oxide with mixed ionic-covalent bonding. Here, we apply, for the first time, density functional th ...

The Kohn-Sham system is the prototypical example of an auxiliary system that targets, in principle exactly, an observable like the electronic density without the need to calculate the complicated many-body wavefunction. Although the Kohn-Sham system does n ...

The pursuit of an increasingly accurate description of intermolecular interactions within the framework of Kohn-Sham density functional theory (KS-DFT) has motivated the construction of numerous benchmark databases over the past two decades. By far, the la ...

Parity-time symmetry plays an essential role for the formation of Dirac states in Dirac semimetals. So far, all of the experimentally identified topologically nontrivial Dirac semimetals (DSMs) possess both parity and time reversal symmetry. The realizatio ...

Mo8O23 is a low-dimensional chemically robust transition metal oxide coming from a prospective family of functional materials, MoO3-x, ranging from a wide gap insulator (x = 0) to a metal (x = 1). The large number of stoichometric compounds with intermedia ...

We describe a nonempirical procedure for achieving accurate band gaps of extended systems through the insertion of suitably defined potential probes. By enforcing Koopmans' condition on the resulting localized electronic states, we determine the optimal fr ...

We provide a consistent description of the electronic levels associated with localized and delocalized excess electrons in liquid water by combining hybrid-functional molecular dynamics simulations with a grand canonical formulation of solutes in aqueous s ...

Using hybrid density functional theory, we address point defects susceptible to cause charge compensation upon Mg doping of GaN. We determine the free energy of formation of the nitrogen vacancy and of several Mg-related defects. The entropic contribution ...

The subject of this paper is transmission over a general class of binary-input memoryless symmetric channels using error correcting codes based on sparse graphs, namely, low-density generator-matrix and low-density parity-check codes. The optimal (or ideal ...

Advanced Calculations for Defects in Materials: Electronic Structure Methods

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Spectral and thermodynamic properties of interacting electrons with dynamical functionals

Murunskite - a new class of functional material

Electrical and Magnetic Properties of FeGa3 with Antisite Disorder

Nanoscale Growth Initiation as a Pathway to Improve the Earth-Abundant Absorber Zinc Phosphide

Invariance principles in the theory and computation of transport coefficients

Ligand Engineering in Nickel Phthalocyanine to Boost the Electrocatalytic Reduction of CO2

Self-consistent DFT

Design of auxiliary systems for spectroscopy

Balancing Density Functional Theory Interaction Energies in Charged Dimers Precursors to Organic Semiconductors

Emergence of Nontrivial Low-Energy Dirac Fermions in Antiferromagnetic EuCd2As2

Unveiling the electronic transformations in the semi-metallic correlated-electron transitional oxide Mo8O23

Adjustable potential probes for band-gap predictions of extended systems through nonempirical hybrid functionals

Electronic Levels of Excess Electrons in Liquid Water

Self-compensation due to point defects in Mg-doped GaN

Decay of correlations for sparse graph error correcting codes