Related papers: Orthogonal and Non-Orthogonal Tight Binding parame…
Topological semimetals are a class of many-body systems exhibiting novel macroscopic quantum phenomena at the interplay between high energy and condensed matter physics. They display a topological quantum phase transition (TQPT) which…
Tailoring and improving material properties by alloying is a long-known and used concept. Recent research has demonstrated the potential of ab initio calculations in understanding the material properties at the nanoscale. Here we present a…
We have performed first principles total energy calculations to investigate the structural and reactivity parameters of novel N12X12H12 (X=B, Al, Ga, In, TI) nitrides, in their coronene-like (C24H12) structure to simulate these sheets. The…
The deformation potentials of cubic semiconductors are re-examined from the point of view of the extended-basis $sp^3d^5s^*$ tight-binding model. Previous parametrizations had failed to account properly for trigonal deformations, even…
Pseudopotentials, tight-binding models, and $k\cdot p$ theory have stood for many years as the standard techniques for computing electronic states in crystalline solids. Here we present the first new method in decades, which we call…
We analyze the electronic structure of group III-V semiconductors obtained within full potential linearized augmented plane wave (FP-LAPW) method and arrive at a realistic and minimal tight-binding model, parameterized to provide an…
Relaxations at nonpolar surfaces of III-V compounds result from a competition between dehybridization and charge transfer. First principles calculations for the (110) and (10$\bar{1}$0) faces of zincblende and wurtzite AlN, GaN and InN…
A model independent parametrization of an extension of the Standard Model including vector-like quarks, new heavy gauge bosons and an extra scalar, is introduced. Theoretical constraints on the model couplings and hypothetical particle…
Using \textit{ab initio} calculation, we investigate systematically the structural and electronic properties of Ni$_{2}$Nb$_{1+x}$Sn$_{1-x}$ ($x$ = 0, 0.25, 0.50). Here, projector augmented wave approach (PAW) implemented in the Vienna…
Inorganic nitrides with wurtzite crystal structures are well-known semiconductors used in optoelectronic devices. In contrast, rocksalt-based nitrides are known for their metallic and refractory properties. Breaking this dichotomy, here we…
For analyzing quantum transport in semiconductor devices, accurate electronic structures are critical for quantitative predictions. Here we report theoretical analysis of electronic structures of all III-V zinc-blende semiconductor…
Semiconductor nanocrystals (NCs) experience stress and charge transfer by embedding materials or ligands and impurity atoms. In return, the environment of NCs experiences a NC stress response which may lead to matrix deformation and…
The k.p perturbation method for determination of electronic structure first pioneered by Kohn and Luttinger continues to provide valuable insight to several band structure features. This method has been adopted to heterostructures confined…
Oxynitrides are used in a variety of applications including photocatalysts, high-k dielectrics or wear-resistant coatings and often show intriguing multi-functionality. To accelerate the co-optimization of the relevant material properties…
We provide a methodology to understand materials with complex bonding patterns, and apply it to the example of heteroanionic and lone pair materials. We build a tight-binding model based on Wannier functions fitted on density functional…
We analyse the impact of the statistical uncertainties of the the nucleon-nucleon interaction, based on the Granada-2013 np-pp database, on the binding energies of the triton and the alpha particle using a bootstrap method, by solving the…
Although equivariant neural networks have become a cornerstone for learning electronic Hamiltonians, the intrinsic non-orthogonality of linear combinations of atomic orbitals (LCAO) basis sets poses a fundamental challenge. The…
Topological insulators hold great potential for efficient information processing and storage. Using density functional theory calculations, we predict that a honeycomb lead monolayer can be stabilized on the Al2O3 (0001) substrate and…
Boron aluminum nitride (B$_x$Al$_{1-x}$N) is a promising material for next-generation electronic and optoelectronic devices due to its ultra-wide bandgap, high thermal stability, and compatibility with other III-nitride semiconductors.…
We discuss a model for the on-site matrix elements of the sp3d5s* tight-binding hamiltonian of a strained diamond or zinc-blende crystal or nanostructure. This model features on-site, off-diagonal couplings between the s, p and d orbitals,…