FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2024496633> ?p ?o ?g. }

• W2024496633 endingPage "3622" @default.
• W2024496633 startingPage "3610" @default.
• W2024496633 abstract "The electronic band structure, charge density, and optical properties of diamond have been calculated using the discrete variational method in an ab initio approach with an LCAO Bloch basis set. This technique avoids most of the difficulties encountered with evaluation of the matrix elements of the Hamiltonian, and allows inclusion of the nonspherical terms in the potential. A comparative study of the relative effects of muffin-tin averaging and scaling the ${ensuremath{rho}}^{frac{1}{3}}$ statistical exchange reveals the large sensitivity of the energy bands to spherical averaging of the potential. For example, in diamond we find that neglect of the nonspherical potential terms shifts the indirect band gap by 5 times the change produced by scaling the exchange between Kohn-Sham and full Slater values. This demonstrates the inadequacy of the muffin-tin approximation for use in quantitative ab initio calculations. A comparison of the energy and location in the Brillouin zone of the indirect transition threshold indicates excellent agreement with experiment for an exchange scaling close to that determined by the ${X}_{ensuremath{alpha}}$ method. The conventional energy-level ordering is found, as opposed to that obtained in recent pseudopotential calculations. An analysis of the interband density of states reveals that this approach gives good agreement with the available optical data for diamond." @default.
• W2024496633 created "2016-06-24" @default.
• W2024496633 creator A5022979880 @default.
• W2024496633 creator A5035259314 @default.
• W2024496633 creator A5048351049 @default.
• W2024496633 date "1971-11-15" @default.
• W2024496633 modified "2023-10-16" @default.
• W2024496633 title "<i>Ab Initio</i>Calculation of the Electronic Structure and Optical Properties of Diamond Using the Discrete Variational Method" @default.
• W2024496633 cites W1963506845 @default.
• W2024496633 cites W1971054911 @default.
• W2024496633 cites W1973304084 @default.
• W2024496633 cites W1977681820 @default.
• W2024496633 cites W1980017334 @default.
• W2024496633 cites W1989940871 @default.
• W2024496633 cites W1993678726 @default.
• W2024496633 cites W2000371927 @default.
• W2024496633 cites W2027642442 @default.
• W2024496633 cites W2034357380 @default.
• W2024496633 cites W2037773083 @default.
• W2024496633 cites W2045462689 @default.
• W2024496633 cites W2046089420 @default.
• W2024496633 cites W2060038436 @default.
• W2024496633 cites W2060380510 @default.
• W2024496633 cites W2060755372 @default.
• W2024496633 cites W2069351540 @default.
• W2024496633 cites W2074355724 @default.
• W2024496633 cites W2075966481 @default.
• W2024496633 cites W2092836263 @default.
• W2024496633 cites W2111718972 @default.
• W2024496633 cites W2230728100 @default.
• W2024496633 cites W2286916792 @default.
• W2024496633 cites W2313255355 @default.
• W2024496633 cites W2619609791 @default.
• W2024496633 cites W3120520191 @default.
• W2024496633 doi "https://doi.org/10.1103/physrevb.4.3610" @default.
• W2024496633 hasPublicationYear "1971" @default.
• W2024496633 type Work @default.
• W2024496633 sameAs 2024496633 @default.
• W2024496633 citedByCount "201" @default.
• W2024496633 countsByYear W20244966332014 @default.
• W2024496633 countsByYear W20244966332021 @default.
• W2024496633 countsByYear W20244966332023 @default.
• W2024496633 crossrefType "journal-article" @default.
• W2024496633 hasAuthorship W2024496633A5022979880 @default.
• W2024496633 hasAuthorship W2024496633A5035259314 @default.
• W2024496633 hasAuthorship W2024496633A5048351049 @default.
• W2024496633 hasConcept C121332964 @default.
• W2024496633 hasConcept C125469278 @default.
• W2024496633 hasConcept C126255220 @default.
• W2024496633 hasConcept C130787639 @default.
• W2024496633 hasConcept C132378524 @default.
• W2024496633 hasConcept C152365726 @default.
• W2024496633 hasConcept C159985019 @default.
• W2024496633 hasConcept C16291881 @default.
• W2024496633 hasConcept C181966813 @default.
• W2024496633 hasConcept C183971685 @default.
• W2024496633 hasConcept C192562407 @default.
• W2024496633 hasConcept C2524010 @default.
• W2024496633 hasConcept C26873012 @default.
• W2024496633 hasConcept C2776921476 @default.
• W2024496633 hasConcept C2781442258 @default.
• W2024496633 hasConcept C32909587 @default.
• W2024496633 hasConcept C33923547 @default.
• W2024496633 hasConcept C53848692 @default.
• W2024496633 hasConcept C62520636 @default.
• W2024496633 hasConcept C65956243 @default.
• W2024496633 hasConcept C86025842 @default.
• W2024496633 hasConcept C99844830 @default.
• W2024496633 hasConceptScore W2024496633C121332964 @default.
• W2024496633 hasConceptScore W2024496633C125469278 @default.
• W2024496633 hasConceptScore W2024496633C126255220 @default.
• W2024496633 hasConceptScore W2024496633C130787639 @default.
• W2024496633 hasConceptScore W2024496633C132378524 @default.
• W2024496633 hasConceptScore W2024496633C152365726 @default.
• W2024496633 hasConceptScore W2024496633C159985019 @default.
• W2024496633 hasConceptScore W2024496633C16291881 @default.
• W2024496633 hasConceptScore W2024496633C181966813 @default.
• W2024496633 hasConceptScore W2024496633C183971685 @default.
• W2024496633 hasConceptScore W2024496633C192562407 @default.
• W2024496633 hasConceptScore W2024496633C2524010 @default.
• W2024496633 hasConceptScore W2024496633C26873012 @default.
• W2024496633 hasConceptScore W2024496633C2776921476 @default.
• W2024496633 hasConceptScore W2024496633C2781442258 @default.
• W2024496633 hasConceptScore W2024496633C32909587 @default.
• W2024496633 hasConceptScore W2024496633C33923547 @default.
• W2024496633 hasConceptScore W2024496633C53848692 @default.
• W2024496633 hasConceptScore W2024496633C62520636 @default.
• W2024496633 hasConceptScore W2024496633C65956243 @default.
• W2024496633 hasConceptScore W2024496633C86025842 @default.
• W2024496633 hasConceptScore W2024496633C99844830 @default.
• W2024496633 hasIssue "10" @default.
• W2024496633 hasLocation W20244966331 @default.
• W2024496633 hasOpenAccess W2024496633 @default.
• W2024496633 hasPrimaryLocation W20244966331 @default.
• W2024496633 hasRelatedWork W1969563059 @default.
• W2024496633 hasRelatedWork W1980196475 @default.
• W2024496633 hasRelatedWork W2008458039 @default.
• W2024496633 hasRelatedWork W2053894556 @default.

• next