Journal ArticleDOI
Ground-state properties of crystalline silicon in a density-functional pseudopotential approach
TLDR
In this paper, a first-principles nonlocal pseudopotential approach was used to predict ground-state bulk properties of a semiconductor, and the calculated equilibrium lattice constant, total valence energy, and bulk modulus of Si were within 0.2, 0.5, and 5% of the observed values.Abstract:
A first-principles nonlocal pseudopotential approach is shown for the first time to predict accurately the ground-state bulk properties of a semiconductor. The calculated equilibrium lattice constant, total valence energy, and bulk modulus of Si are within 0.2%, 0.5%, and 5%, respectively, of the observed values.read more
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Journal ArticleDOI
Self-interaction correction to density-functional approximations for many-electron systems
John P. Perdew,Alex Zunger +1 more
TL;DR: In this paper, the self-interaction correction (SIC) of any density functional for the ground-state energy is discussed. But the exact density functional is strictly selfinteraction-free (i.e., orbitals demonstrably do not selfinteract), but many approximations to it, including the local spin-density (LSD) approximation for exchange and correlation, are not.
Journal ArticleDOI
Self-consistent electronic structure of Si, Ge and diamond by the LMTO-ASA method
TL;DR: In this paper, the authors investigated the accuracy of the self-consistent LMTO-ASA method with interstitial spheres for open structure materials by studying the electronic structure of Si, Ge and diamond.
Journal ArticleDOI
Charge density studies utilizing powder diffraction and MEM. Exploring of high Tc superconductors, C60 superconductors and manganites
TL;DR: The recent progress of the accurate charge density studies by the Maximum Entropy Method (MEM) utilizing X-ray powder diffraction is reviewed with some examples in this paper, where results for PrBCO (PrBa 2 Cu 3 O 7-δ ), YBCO(YBa 2 CsC 60, K 2 RbC 60, Na 2 R bC 60 and Na 2 rbC60 ) and the layered manganite, NdSr 2 Mn 2 O 7, which is well known as colossal magnetoresistive (C
Journal ArticleDOI
Electronic properties of semiconductor alloy systems
TL;DR: In this paper, the concepts and ideas peculiar to the description and modelling of semiconductor alloy systems are reviewed with a view to providing a link between electronic structure and optical and transport properties.
Book ChapterDOI
Ab Initio Quantum Simulation in Solid State Chemistry
TL;DR: In this article, the authors compare the complexity of real crystals with the smallest molecule, H2, and show that the latter has a much greater complexity than the latter in terms of complexity of a real crystal.