Overcoming the doping bottleneck in semiconductors

TL;DR: First-principles calculations reveal that 8-9.375% Ce doping in HfO2 promotes ferroelectric orthorhombic phase formation, while concentrations above 12.5% induce a phase transition to cubic phase, facilitated by oxygen vacancies and Ce3+ ions.

TL;DR: In this paper, the authors explored a good candidate for achieving low resistance and high carrier concentration of n-type ZnS by a dual-donor codoping method, where the ionization energy was effectively reduced.

TL;DR: In this article, the effects of hydrostatic pressures on the ionization and formation energies of substitutional dopants N, As and Ga in ZnO and ZnTe are examined by means of first-principle total energy calculations.

TL;DR: In this paper , the authors investigated the diffusion of Al in 4H-SiC using first-principles calculations and compared the activation energy of Al diffusion mediated by carbon vacancies (VC) to that of Si interstitials (Sii).

TL;DR: An efficient scheme for calculating the Kohn-Sham ground state of metallic systems using pseudopotentials and a plane-wave basis set is presented and the application of Pulay's DIIS method to the iterative diagonalization of large matrices will be discussed.

TL;DR: A detailed description and comparison of algorithms for performing ab-initio quantum-mechanical calculations using pseudopotentials and a plane-wave basis set is presented in this article. But this is not a comparison of our algorithm with the one presented in this paper.

TL;DR: In this article, a method for generating sets of special points in the Brillouin zone which provides an efficient means of integrating periodic functions of the wave vector is given, where the integration can be over the entire zone or over specified portions thereof.

TL;DR: In this paper, the Hartree and Hartree-Fock equations are applied to a uniform electron gas, where the exchange and correlation portions of the chemical potential of the gas are used as additional effective potentials.