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A new method is presented that allows for efficient evaluation of spin-orbit coupling (SOC) in density-functional theory calculations. In the so-called second-variational scheme, where Kohn-Sham functions obtained in a scalar-relativistic…

A previously proposed non-canonical coupled-perturbed Kohn-Sham density functional theory (KS-DFT)/Hartree-Fock (HF) treatment for spin-orbit coupling is here generalized to infinite periodic systems. The scalar-relativistic periodic…

Accurately modeling the electronic structure of materials is a persistent challenge to high-throughput screening. A promising means of balancing accuracy against computational cost are non-self-consistent calculations with hybrid…

Spin-current density functional theory (SCDFT) is a formally exact framework designed to handle the treatment of interacting many-electron systems including spin-orbit coupling at the level of the Pauli equation. In practice, robust and…

Spin-orbit coupling (SOC) plays an important role in determining the structural and electronic properties of recently proposed two-dimensional planar pentagonal materials. In this work, density functional theory calculations are employed to…

Quantum mechanical calculations of core electron binding energies (CEBEs) leading to 2p hole states are relevant to interpreting L-edge x-ray photo-electron spectroscopy (XPS), as well as higher edges. Orbital-optimized density functional…

Despite the large number of theoretical III-V semiconductor studies reported every year, our atomistic understanding is still limited. The limitations of the theoretical approaches to yield accurate structural and electronic properties on…

The electronic structure of semiconductors and insulators is affected by ionic motion through electron-phonon interaction, yielding temperature-dependent band gap energies and zero-point renormalization (ZPR) at absolute zero temperature.…

One of the main characteristics of the new family of two-dimensional crystals of semiconducting transition metal dichalcogenides (TMD) is the strong spin-orbit interaction, which makes them very promising for future applications in…

The coupling between electron orbital momentum and spin momentum, known as spin-orbit coupling (SOC), is a fundamental origin of a multitude of fascinating physical phenomena, especially it holds paramount significance in the realm of…

The development of novel materials for vacuum electron sources in particle accelerators is an active field of research that can greatly benefit from the results of \textit{ab initio} calculations for the characterization of the electronic…

Using first-principles density-functional theory (DFT) calculations, we investigate the 4/3-monolayer structure of Pb on the Si(111) or Ge(111) surface within the two competing structural models termed the H$_3$ and T$_4$ structures. We…

We present SPARC-atomSFE, a spectral finite-element package for accurate and efficient atomic structure calculations within the framework of Kohn-Sham density functional theory. The package supports both all-electron and norm conserving…

A first-principles computational method with self-consistent on-site and inter-site Hubbard functionals is able to treat local and non-local Coulomb interactions on an equal footing. To apply the method to understand solids with strong…

We study the competition between various forms of density-wave-like order parameters that may arise in multi-orbital correlated materials with strong spin-orbit coupling (SOC) within a renormalization-group (RG) approach. The calculations…

We investigate the spin-orbit coupling (SOC) effects on the electronic structures and semi-classic transport coefficients of half-Heusler $\mathrm{ANiB}$ (A=Ti, Hf, Sc, Y; B=Sn, Sb, Bi) by using generalized gradient approximation (GGA).…

In the past decade, photoemission orbital tomography (POT) has evolved into a powerful tool to investigate the electronic structure of organic molecules adsorbed on surfaces. Here we show that POT allows for the comprehensive experimental…

NiTe2, a type-II Dirac semimetal with strongly tilted Dirac band, has been explored extensively to understand its intriguing topological properties. Here, using density-functional theory (DFT) calculations, we report that the strength of…

Binary mixtures of Bose-Einstein condensates trapped in deep optical lattices and subjected to equal contributions of Rashba and Dresselhaus spin-orbit coupling (SOC), are investigated in the presence of a periodic time modulation of the…

Using density functional theory calculations with spin-orbit coupling (SOC), we report on the temperature-dependent thermodynamical properties of Pb: electrical resistivity, thermal expansion (TE), heat capacity, bulk modulus and its…