Effective masses and electronic structure of diamond including electron correlation effects in first principles calculations using the GW-approximation
Henrik LöfåsUppsala University 1 Division of Materials Theory, Department of Physics and Astronomy, , SE-75121, Uppsala, SwedenAnton GrigorievUppsala University 1 Division of Materials Theory, Department of Physics and Astronomy, , SE-75121, Uppsala, SwedenJan IsbergUppsala University 2 Division of Electricity, Department of Engineeering Sciences, , SE-75121, Uppsala, SwedenRajeev AhujaRoyal Institute of Technology (KTH) 3 Applied Materials physics, Department of Materials and Engineering, , SE-10044, Stockholm, Sweden
2011en
ABI
Аннотация
We present calculated interband transitions and effective masses for diamond from first principles including electron correlation effects via the GW-approximation. Our findings are in agreement with experiments, already the first iteration of the GW-scheme gives a direct gap at the gamma-point of 7.38 eV and a indirect gap of 5.75 eV close to experimental values. For deeper bands a quasiparticle self-consistent method is necessary to accurately reproduce the valence band width to 23.1 eV. We also obtain effective hole masses along different symmetry axes and electron conduction masses, ml = 1.1m0 and mt = 0.22m0
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