Theory of Nickel and Nickel-Hydrogen Complexes in Silicon | Zendy

R. Jones | Zendy; S. Öberg | Zendy; J. P. Goss | Zendy; P. R. Briddon | Zendy; A. Resende | Zendy

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Theory of Nickel and Nickel-Hydrogen Complexes in Silicon

Author(s) -

R. Jones,

S. Öberg,

J. P. Goss,

P. R. Briddon,

A. Resende

Publication year - 1995

Publication title -

physical review letters

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 3.688

H-Index - 673

eISSN - 1079-7114

pISSN - 0031-9007

DOI - 10.1103/physrevlett.75.2734

Subject(s) - antibonding molecular orbital , nickel , atomic physics , physics , atom (system on chip) , hydrogen , crystallography , density functional theory , order (exchange) , spin (aerodynamics) , materials science , condensed matter physics , atomic orbital , electron , chemistry , quantum mechanics , finance , computer science , economics , metallurgy , thermodynamics , embedded system

Spin-polarized local density functional cluster calculations are carried out on substitutional Ni and Ni-H2 complexes. We find that Ni- undergoes a Jahn-Teller distortion along 〈100〉 with Ni moving slightly along the cube axis. The distorted state gives b1, b2, and a1 levels in ascending order of energies within the gap in agreement with experiment. Several candidate NiH2 defects are investigated: the lowest energy structure consists of a substitutional Ni atom together with two H atoms at antibonding sites to two Si neighbors of Ni. This gives H related vibrational modes and a spin-polarized charge density close to those reported for Pt-H2.Godkänd; 1995; 20080505 (ysko

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