FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2003266319> ?p ?o ?g. }

• W2003266319 abstract "Abstract Today's first-principles theory of defects in semiconductors focuses on the calculation of the electronic contribution to the energy, for example using density-functional theory in periodic supercells. Although the total zero-point energy is ignored, these calculations lead to reliable total energy differences at T=0 K. However, the contributions of the vibrational energy become increasingly large as T increases. In this paper, we discuss the calculations from first-principles of the vibrational (Helmholtz) free energy. The calculations are done in supercells (with k=0) and are based on the normal-mode frequencies obtained from linear response theory. We first show that accurate specific heats and other thermodynamic quantities can be obtained in defect-free Si and GaN supercells. Then, light (H2 and H2*) and heavy (Cu pairs) impurities are considered, and their total energies computed as function of temperature. In these two cases, the vibrational entropy contributions dominate the changes in total energy differences." @default.
• W2003266319 created "2016-06-24" @default.
• W2003266319 creator A5080311401 @default.
• W2003266319 creator A5083278879 @default.
• W2003266319 date "2003-12-01" @default.
• W2003266319 modified "2023-10-16" @default.
• W2003266319 title "First-principles thermodynamics of defects in semiconductors" @default.
• W2003266319 cites W1489314471 @default.
• W2003266319 cites W1536153884 @default.
• W2003266319 cites W1964820753 @default.
• W2003266319 cites W1988441558 @default.
• W2003266319 cites W1989520114 @default.
• W2003266319 cites W1993665724 @default.
• W2003266319 cites W2010633571 @default.
• W2003266319 cites W2021078755 @default.
• W2003266319 cites W2026444402 @default.
• W2003266319 cites W2026907619 @default.
• W2003266319 cites W2033316676 @default.
• W2003266319 cites W2036113194 @default.
• W2003266319 cites W2036617803 @default.
• W2003266319 cites W2040287344 @default.
• W2003266319 cites W2041352455 @default.
• W2003266319 cites W2052637367 @default.
• W2003266319 cites W2055640329 @default.
• W2003266319 cites W2055698188 @default.
• W2003266319 cites W2058174118 @default.
• W2003266319 cites W2063084816 @default.
• W2003266319 cites W2067328332 @default.
• W2003266319 cites W2070794617 @default.
• W2003266319 cites W2075385768 @default.
• W2003266319 cites W2081588334 @default.
• W2003266319 cites W2082050320 @default.
• W2003266319 cites W2083650967 @default.
• W2003266319 cites W2107360059 @default.
• W2003266319 cites W2140674312 @default.
• W2003266319 cites W2327704624 @default.
• W2003266319 cites W589878760 @default.
• W2003266319 doi "https://doi.org/10.1016/j.physb.2003.09.158" @default.
• W2003266319 hasPublicationYear "2003" @default.
• W2003266319 type Work @default.
• W2003266319 sameAs 2003266319 @default.
• W2003266319 citedByCount "6" @default.
• W2003266319 countsByYear W20032663192016 @default.
• W2003266319 crossrefType "journal-article" @default.
• W2003266319 hasAuthorship W2003266319A5080311401 @default.
• W2003266319 hasAuthorship W2003266319A5083278879 @default.
• W2003266319 hasConcept C106301342 @default.
• W2003266319 hasConcept C107551265 @default.
• W2003266319 hasConcept C108225325 @default.
• W2003266319 hasConcept C121332964 @default.
• W2003266319 hasConcept C121864883 @default.
• W2003266319 hasConcept C14036430 @default.
• W2003266319 hasConcept C152365726 @default.
• W2003266319 hasConcept C15744967 @default.
• W2003266319 hasConcept C186370098 @default.
• W2003266319 hasConcept C192562407 @default.
• W2003266319 hasConcept C24123453 @default.
• W2003266319 hasConcept C26873012 @default.
• W2003266319 hasConcept C27592594 @default.
• W2003266319 hasConcept C2993504562 @default.
• W2003266319 hasConcept C3020065929 @default.
• W2003266319 hasConcept C32909587 @default.
• W2003266319 hasConcept C53104380 @default.
• W2003266319 hasConcept C542102704 @default.
• W2003266319 hasConcept C62520636 @default.
• W2003266319 hasConcept C71987851 @default.
• W2003266319 hasConcept C74859849 @default.
• W2003266319 hasConcept C78458016 @default.
• W2003266319 hasConcept C86803240 @default.
• W2003266319 hasConcept C97355855 @default.
• W2003266319 hasConceptScore W2003266319C106301342 @default.
• W2003266319 hasConceptScore W2003266319C107551265 @default.
• W2003266319 hasConceptScore W2003266319C108225325 @default.
• W2003266319 hasConceptScore W2003266319C121332964 @default.
• W2003266319 hasConceptScore W2003266319C121864883 @default.
• W2003266319 hasConceptScore W2003266319C14036430 @default.
• W2003266319 hasConceptScore W2003266319C152365726 @default.
• W2003266319 hasConceptScore W2003266319C15744967 @default.
• W2003266319 hasConceptScore W2003266319C186370098 @default.
• W2003266319 hasConceptScore W2003266319C192562407 @default.
• W2003266319 hasConceptScore W2003266319C24123453 @default.
• W2003266319 hasConceptScore W2003266319C26873012 @default.
• W2003266319 hasConceptScore W2003266319C27592594 @default.
• W2003266319 hasConceptScore W2003266319C2993504562 @default.
• W2003266319 hasConceptScore W2003266319C3020065929 @default.
• W2003266319 hasConceptScore W2003266319C32909587 @default.
• W2003266319 hasConceptScore W2003266319C53104380 @default.
• W2003266319 hasConceptScore W2003266319C542102704 @default.
• W2003266319 hasConceptScore W2003266319C62520636 @default.
• W2003266319 hasConceptScore W2003266319C71987851 @default.
• W2003266319 hasConceptScore W2003266319C74859849 @default.
• W2003266319 hasConceptScore W2003266319C78458016 @default.
• W2003266319 hasConceptScore W2003266319C86803240 @default.
• W2003266319 hasConceptScore W2003266319C97355855 @default.
• W2003266319 hasLocation W20032663191 @default.
• W2003266319 hasOpenAccess W2003266319 @default.
• W2003266319 hasPrimaryLocation W20032663191 @default.
• W2003266319 hasRelatedWork W134338187 @default.
• W2003266319 hasRelatedWork W155109217 @default.
• W2003266319 hasRelatedWork W1994711691 @default.

• next