Jacek A. Majewski

TL;DR: The corresponding generalized Kohn-Sham eigenvalue gaps are shown to incorporate part of the discontinuity D xc of the exchange-correlation potential of standard KohnSham theory, leading to band gaps far better than those of local-density approximation.

TL;DR: In this paper, it was shown that the macroscopic nonlinear pyroelectric polarization of wurtzite AlInN/GaN, InxGa1-xN and AlxIn1xN ternary compounds (large spontaneous polarization and piezoelectric coupling) dramatically affects the optical and electrical properties of multilayered Al(In)GaN/GAN hetero-, nanostructures and devices, due to the huge built-in electrostatic fields and bound interface charges caused by gradients in polarization at surfaces and heter

TL;DR: In this paper, the Kohn-Sham method is used to calculate lattice constants, cohesive energies, Kohn Sham eigenvalues, dielectric functions, and effective masses of various zinc-blende semiconductors (Si, Ge, C, SiC, GaAs, AlAs, GaN, and AlN).

TL;DR: In this paper, a new Kohn-Sham method that treats exchange interactions within density functional theory exactly is applied to Si, diamond, GaN, and InN and shows that the exchange contribution to the derivative discontinuity of the exchange-correlation potential is very large (of the order of 5-10 eV).

TL;DR: It is shown that the use of neuromuscular blocking drugs in general anaesthesia is associated with an increased risk of postoperative pulmonary complications, and Anaesthetists must balance the potential benefits of neurmuscular blockade against the increasedrisk of postoperatively pulmonary complications.