Overlapping fragments method for electronic structure calculation of large systems

We present a method for the calculation of electronic structure of systems that contain tens of thousands of atoms. The method is based on the division of the system into mutually overlapping fragments and the representation of the single-particle Hamiltonian in the basis of eigenstates of these fragments. In practice, for the range of system size that we studied (up to tens of thousands of atoms), {the dominant part of the calculation scales} linearly with the size of the system when all the states within a fixed energy interval are required. The method is highly suitable for making good use of parallel computing architectures. We illustrate the method by applying it to diagonalize the single-particle Hamiltonian obtained using the density functional theory based charge patching method in the case of amorphous alkane and polythiophene polymers.Comment: 9 pages, 10 figures, the version accepted in J. Chem. Phy

Quantum Transport Calculations Using Periodic Boundary Conditions

An efficient new method is presented to calculate the quantum transports using periodic boundary conditions. This method allows the use of conventional ground state ab initio programs without big changes. The computational effort is only a few times of a normal ground state calculation, thus it makes accurate quantum transport calculations for large systems possible.Comment: 9 pages, 6 figure

Intrinsic Defects and Electronic Conductivity of TaON: First-Principles Insights

As a compound in between the tantalum oxide and nitride, the tantalum oxynitride TaON is expected to combine their advantages and act as an efficient visible-light-driven photocatalyst. In this letter, using hybrid functional calculations we show that TaON has different defect properties from the binary tantalum oxide and nitride: (i) instead of O or N vacancies or Ta interstitials, the $O_N$ antisite is the dominant defect, which determines its intrinsic n-type conductivity and the p-type doping difficulty; (ii) the $O_N$ antisite has a shallower donor level than O or N vacancies, with a delocalized distribution composed mainly of the Ta $5d$ orbitals, which gives rise to better electronic conductivity in the oxynitride than in the oxide and nitride. The phase stability analysis reveals that the easy oxidation of TaON is inevitable under O rich conditions, and a relatively O poor condition is required to synthesize stoichiometric TaON samples

Dirac spin gapless semiconductors: Ideal platforms for massless and dissipationless spintronics and new (quantum) anomalous spin Hall effects

It is proposed that the new generation of spintronics should be ideally massless and dissipationless for the realization of ultra-fast and ultra-low-power spintronic devices. We demonstrate that the spin-gapless materials with linear energy dispersion are unique materials that can realize these massless and dissipationless states. Furthermore, we propose four new types of spin Hall effects which consist of spin accumulation of equal numbers of electrons and holes having the same or opposite spin polarization at the sample edge in Hall effect measurements, but with vanishing Hall voltage. These new Hall effects can be classified as (quantum) anomalous spin Hall effects. The physics for massless and dissipationless spintronics and the new spin Hall effects are presented for spin-gapless semiconductors with either linear or parabolic dispersion. New possible candidates for Dirac-type or parabolic type spin-gapless semiconductors are demonstrated in ferromagnetic monolayers of simple oxides with either honeycomb or square lattices.Comment: 5 pages, 7 figue