J. Furthmüller

Quasiparticle band structure based on a generalized Kohn-Sham scheme

We present a comparative full-potential study of generalized Kohn-Sham (gKS) schemes with explicit focus on their suitability as starting point for the solution of the quasiparticle equation. We compare

Polytypism and properties of silicon carbide

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Phase separation suppression in InGaN epitaxial layers due to biaxial strain

quasiparticle band structures calculated upon local-density approximation (LDA), screened-exchange, HSE03, PBE0, and Hartree-Fock functionals for exchange and correlation (XC) for Si, InN, and ZnO. Furthermore, the HSE03 functional is studied and compared to the generalized gradient approximation (GGA) for 15 nonmetallic materials for its use as a starting point in the calculation of quasiparticle excitation energies. For this case, the effects of self-consistency in the

Electronic bands of III-V semiconductor polytypes and their alignment

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Universality of electron accumulation at wurtzite c- and a-plane and zinc-blende InN surfaces

self-energy are also analyzed. It is shown that the use of a gKS scheme as a starting point for a perturbative quasiparticle correction can improve upon the deficiencies found for LDA or GGA starting points for compounds with shallow

Ground‐ and excited‐state properties of DNA base molecules from plane‐wave calculations using ultrasoft pseudopotentials

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Ab-initio description of heterostructural alloys: Thermodynamic and structural properties of MgxZn1−xO and CdxZn1−xO

bands. For these solids, the order of the valence and conduction bands is often inverted using local or semilocal approximations for XC, which makes perturbative

Neutral Vacancies in Group-IV Semiconductors

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Phase separation and gap bowing in zinc-blende InGaN, InAlN, BGaN, and BAlN alloy layers

calculations unreliable. The use of a gKS starting point allows for the calculation of fairly accurate band gaps even in these difficult cases, and generally single-shot

INITIAL STAGES OF III-NITRIDE GROWTH

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