Local-density approximation: Difference between revisions

Revision as of 14:34, 11 August 2015

Revision as of 16:33, 1 September 2015

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== Applications ==

Local density approximations, as with Generalised Gradient Approximations (GGA) are employed extensively by [[solid-state physics|solid state physicists]] in ab-initio DFT studies to interpret electronic and magnetic interactions in semiconductor materials including semiconducting oxides and [[Spintronics]]. The importance of these computational studies stems from the system complexities which bring about high sensitivity to synthesis parameters necessitating first-principles based analysis. The prediction of [[Fermi level]] and band structure in doped semiconducting oxides is often carried out using LDA incorporated into simulation packages such as CASTEP and DMol3.<ref>{{cite journal| last1=Segall| first1=M.D.| last2=Lindan| first2=P.J | title= First-principles simulation: ideas, illustrations and the CASTEP code | journal= Journal of Physics: Condensed Matter | year= 2002| volume=14| issue=11| pages=2717|bibcode = 2002JPCM...14.2717S |doi = 10.1088/0953-8984/14/11/301 }}</ref> However an underestimation in [[Band gap]] values often associated with LDA and [[Density functional theory#Approximations .28exchange-correlation functionals.29|GGA]] approximations may lead to false predictions of impurity mediated conductivity and/or carrier mediated magnetism in such systems.<ref>{{cite journal| last1=Assadi| first1=M.H.N| last2=et al.| title= Theoretical study on copper's energetics and magnetism in TiO₂ polymorphs| journal= Journal of Applied Physics | year=2013| volume=113| issue=23| pages= 233913| url=http://arxiv.org/ftp/arxiv/papers/1304/1304.1854.pdf| doi=10.1063/1.4811539|arxiv = 1304.1854 |bibcode = 2013JAP...113w3913A |display-authors=etal}}</ref>

== Homogeneous electron gas ==