Microscopic Structure and Energetics of the Pd/SrTio3 (001) Interface

2000 ◽  
Vol 654 ◽  
Author(s):  
Thorsten Ochs ◽  
Sibylle Köstlmeier ◽  
Christian Elsässer
Keyword(s):  
Density Functional ◽  
Local Density ◽  
Electronic Structure Calculations ◽  
Thin Layers ◽  
Microscopic Structure ◽  
Functional Theory ◽  
Film Adhesion ◽  
Local Density Functional Theory ◽  
Local Density Functional ◽  
Structure Calculations

AbstractThe microscopic structure and energetics of a SrTio3 (001) surface covered with thin layers of pd were investigated by means of ab-initio electronic-structure calculations. A mixed-basis pseudopotential technique based on the local density functional theory was employed. Supercells containing srTio3 sunstrates, with either SrO or Tio2 surface terminations, and pd films of varying thicknedd were used to model the (001) surfaces and the (001) heterophase interfaces. The Tio2 terminated subtrate is energetically favoured for the adhesion of Pd films, with the Pd atoms bonded on top of the O atoms. The film adhesion is strongest for one (001) layer of fcc Pd and becomes weaker with increasing film thickness.

Some applications of local density functional theory to the calculation of reaction energetics

1993 ◽  
Vol 85 (1-3) ◽  
pp. 127-136 ◽  
Author(s):  
Peter Politzer ◽  
Jorge M. Seminario ◽  
Monica C. Concha ◽  
Jane S. Murray
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Local Density ◽  
Functional Theory ◽  
Local Density Functional Theory ◽  
Local Density Functional

scholarly journals Effect of Hartree–Fock pseudopotentials on local density functional theory calculations

2018 ◽  
Vol 20 (27) ◽  
pp. 18844-18849 ◽  
Author(s):  
Hengxin Tan ◽  
Yuanchang Li ◽  
S. B. Zhang ◽  
Wenhui Duan
Keyword(s):  
Density Functional Theory ◽  
Band Gap ◽  
Density Functional ◽  
Local Density ◽  
Density Functional Theory Calculations ◽  
Optimal Choice ◽  
Functional Theory ◽  
Hartree Fock ◽  
Local Density Functional Theory ◽  
Local Density Functional

Optimal choice of the element-specific pseudopotential improves the band gap.

Laplacian free and asymptotic corrected semilocal exchange potential applied to the band gap of solids

2019 ◽  
Vol 21 (35) ◽  
pp. 19639-19650 ◽  
Author(s):  
Abhilash Patra ◽  
Subrata Jana ◽  
Hemanadhan Myneni ◽  
Prasanjit Samal
Keyword(s):  
Density Functional Theory ◽  
Band Gap ◽  
Density Functional ◽  
Local Density ◽  
Exchange Potential ◽  
Functional Theory ◽  
Type Semiconductor ◽  
Local Density Functional Theory ◽  
Local Density Functional

Improved band gap of n-type semiconductor ZrS2 within semi-local density functional theory is shown. The band gap of mBR-TBMBJ agrees well with the hybrid HSE06 functional.

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