{"corpus_id":121074861,"paper_sha":"f222122035dc7c17a7e44d5d97afb4a4d033004b","doi":"10.1103/PHYSREVB.57.6493","arxiv_id":null,"pmid":null,"pmcid":null,"mag_id":2002325465,"dblp_id":null,"acl_id":null,"title":"Empirical spds^* tight-binding calculation for cubic semiconductors : general method and material parameters","year":1998,"publication_date":"1998-03-15","venue":"","journal":{"name":"Physical Review B","pages":"6493-6507","volume":"57"},"journal_issn":null,"journal_title":null,"publication_types":[],"pubmed_pub_types":null,"s2_fields_of_study":["Materials Science","Physics"],"reference_count":0,"citation_count":625,"influential_citation_count":17,"is_open_access":false,"arxiv_categories":null,"arxiv_license":null,"arxiv_journal_ref":null,"mesh_headings":null,"chemicals":null,"comments_corrections":null,"source_flags":1,"s2_open_access_pdf_url":null,"s2_open_access_landing_url":null,"s2_open_access_license":null,"s2_open_access_status":null,"pmc_open_access_pdf_url":null,"pmc_open_access_landing_url":null,"pmc_open_access_license":null,"pmc_open_access_status":null,"unpaywall_open_access_pdf_url":null,"unpaywall_open_access_landing_url":null,"unpaywall_open_access_license":null,"unpaywall_open_access_status":null,"abstract":"An empirical tight-binding method for tetrahedrally coordinated cubic materials is presented and applied to group-IV and III-V semiconductors. The present ${\\mathrm{spds}}^{*}$ method extends existing calculations by the inclusion of all five $d$ orbitals per atom in the basis set. On-site energies and two-center integrals between nearest neighbors in the Hamiltonian are fitted to measured energies, pseudopotential results, and the free-electron band structure. We demonstrate excellent agreement with pseudopotential calculations up to about 6 eV above the valence-band maximum even without inclusion of interactions with more distant atoms and three-center integrals. The symmetry character of the Bloch functions at the $X$ point is considerably improved by the inclusion of $d$ orbitals. Density of states, reduced masses, and deformation potentials are correctly reproduced.","claims":[{"public_id":"cl_09436c23f528a027610a80cb5b61909b","status":"active","text":"Including d orbitals considerably improves the symmetry character of Bloch functions at the X point.","confidence":0.88,"contributors":[{"id":17,"public_id":"322360f1c1","public_label":"Killer Whale (322360f1c1)","roles":["extraction"],"url":"https://sah.borca.ai/u/322360f1c1"},{"id":1,"public_id":"12632b8b5f","public_label":"Anonymous (12632b8b5f)","roles":["review"],"url":"https://sah.borca.ai/u/12632b8b5f"}],"url":"https://sah.borca.ai/claims/cl_09436c23f528a027610a80cb5b61909b"},{"public_id":"cl_4c126e41fdcae0c5ea04b2b337bc8700","status":"active","text":"On-site energies and two-center integrals between nearest neighbors in the spds* Hamiltonian are fitted to measured energies, pseudopotential results, and the free-electron band 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