𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Energy levels of atomic hydrogen in germanium from ab-initio calculations

✍ Scribed by L.M. Almeida; J. Coutinho; V.J.B. Torres; R. Jones; P.R. Briddon

Publisher
Elsevier Science
Year
2006
Tongue
English
Weight
186 KB
Volume
9
Category
Article
ISSN
1369-8001

No coin nor oath required. For personal study only.

✦ Synopsis

Donor and acceptor levels of atomic hydrogen centers in germanium are calculated by density functionalpseudopotential modeling, using large hydrogen-terminated Ge clusters. We found that the neutral bond centered (BC) and anti-bonding configurations (AB) are energetically very close, with a slight (0.1 eV) preference for the BC structure, which agrees with recent muonium spin resonance (mSR) data and previous supercell ab-initio calculations. The interstitial H defect shows a negative-U level ordering, possessing donor and acceptor levels at 0.28 eV below the conduction band and at about 0.1-0.2 eV above the valence band, respectively. The calculated donor level accounts well for deep level transient spectroscopy (DLTS) and mSR data, which give a (0/+) transition at 0.11 and 0.23 eV below E c , respectively. The acceptor transition involves a structural change between AB and BC forms. Considering the 0.1 eV difference between these configurations, the AB 0 -AB -+h + vertical transition is placed below E v +0.1 eV, which may explain the failure of DLTS in detecting such a shallow level.

📜 SIMILAR VOLUMES

Atomic valence correlation energies from
Atomic valence correlation energies from ab initio model potential calculations
✍ Luis Seijo; Zoila Barandiarán; Sigeru Huzinaga 📂 Article 📅 1992 🏛 Elsevier Science 🌐 English ⚖ 298 KB

Ab initio model potential calculations on X-, X, and X+ (X = F, Cl, Br, and I) using CISD wavefunctions have been performed in order to test a recent conclusion on the irrelevance of the valence orbital internal nodes in the values of atomic valence correlation energies. The results show that the ab

Ab initio pseudopotential calculations o
Ab initio pseudopotential calculations of total energies and forces for hydrogen in palladium
✍ C. Elsässer; M. Fähnle; K.M. Ho; C.T. Chan 📂 Article 📅 1991 🏛 Elsevier Science 🌐 English ⚖ 563 KB

Ground-state properties of palladium-hydrogen systems are investigated in the framework of density functional theory in the local-density approximation. Norm-conserving ab initio pseudopotentials are used to describe the interactions between electrons and ion cores. The crystalline wave functions an

G2ab initio calculations on three-member
G2ab initio calculations on three-membered rings: Role of hydrogen atoms
✍ Alcam�, M.; M�, O.; Y��ez, M. 📂 Article 📅 1998 🏛 John Wiley and Sons 🌐 English ⚖ 344 KB 👁 2 views

G2 ab initio calculations on all ABX three-membered rings ## Ž . TMRs that can be derived from cyclopropane by systematic substitution of the -CH groups by -NH or -O groups have been performed. Our results show 2 that the decrease in the A-B bond length as the electronegativity of X increases is