Relativistic effects, spin-orbit coupling and non-collinear ... - WIEN 2k
Relativistic effects, spin-orbit coupling and non-collinear ... - WIEN 2k
Relativistic effects, spin-orbit coupling and non-collinear ... - WIEN 2k
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(2) Spin-Orbit splitting of p states<strong>Relativistic</strong>correction (%)ERELA EE20NRELANRELAr 2 (e/bohr)0.70.60.50.40.30.20.1Non relativistic (l=1)<strong>Relativistic</strong> (=-2)<strong>Relativistic</strong> (=1)Au 5p100=1 =-23p 1/2 3p 3/2 4p 1/2 4p 3/2 5p 1/2 5p 3/22p 1/2 2p 3/20.00.0 0.5 1.0 1.5 2.0r (bohr)2.5-10-20-30-40Scalar-relativistic p-<strong>orbit</strong>al is similar to p 3/2 wave function, but does not contain p 1/2 radial basis function
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