Empirical pseudopotential calculations of Cd1−xMnxTe

Empirical pseudopotential calculations of Cd 1 2 x Mn x

Band Structure Calculations of Strained Semiconductors Using Empirical Pseudopotential Theory

BAND STRUCTURE CALCULATIONS OF STRAINED SEMICONDUCTORS USING EMPIRICAL PSEUDOPOTENTIAL THEORY FEBRUARY 2011 JISEOK KIM B.S., KYUNGHEE UNIVERSITY SEOUL M.S., BALL STATE UNIVERSITY MUNCIE Ph.D., UNIVERSITY OF MASSACHUSETTS AMHERST Directed by: Professor Massimo V. Fischetti Electronic band structure of various crystal orientations of relaxed and strained bulk, 1D and 2D confined semiconductors ar...

Parallel Empirical Pseudopotential ElectronicStructure Calculations for MillionAtom Systems

We present a parallel implementation of the previously developed folded spectrum method for empirical pseudopotential electronic structure calculations. With the parallel implementation we can calculate a small number of electronic states for systems of up to one million atoms. A plane-wave basis is used to expand the wavefunctions in the same way as is commonly used in ab initio calculations, ...

Pseudopotential Calculations of GeSn Pseudopotential calculations of strained-GeSn/SiGeSn hetero-structures

We have obtained empirical pseudopotential parameters for α-Sn and employed the pseudopotential method along with the virtual crystal approximation to model GeSn and SiGeSn alloys. The calculated direct and indirect band gaps of GeSn and SiGeSn show good agreement with experimental data at 300K available till date. The derived pseudopotential parameter set was used to extract various band struc...

Pseudopotential calculations of nanoscale CdSe quantum dots.

A plane-wave semiempirical pseudopotential method with nonlocal potentials and spin-orbit coupling is used to calculate the electronic structure of surface-passivated wurtzite CdSe quantum dots with up to 1000 atoms. The calculated optical absorption spectrum reproduces the features of the experimental results and the exciton energies agree to within ;0.1 eV over a range of dot sizes. The corre...