Matches in SemOpenAlex for { <https://semopenalex.org/work/W1975025977> ?p ?o ?g. }
- W1975025977 abstract "We use an accurate implementation of density-functional theory to calculate the zero-temperature generalized phase diagram of the $4d$ series of transition metals from Y to Pd as a function of pressure $P$ and atomic number $Z$. The implementation used is full-potential linearized augmented plane waves, and we employ the exchange-correlation functional recently developed by Wu and Cohen. For each element, we obtain the ground-state energy for several crystal structures over a range of volumes, the energy being converged with respect to all technical parameters to within $ensuremath{sim}1text{ }text{meV}$/atom. The calculated transition pressures for all the elements and all transitions we have found are compared with experiment wherever possible, and we discuss the origin of the significant discrepancies. Agreement with experiment for the zero-temperature equation of state is generally excellent. The generalized phase diagram of the $4d$ series shows that the major boundaries slope toward lower $Z$ with increasing $P$ for the early elements, as expected from the pressure induced transfer of electrons from $sp$ states to $d$ states, but are almost independent of $P$ for the later elements. Our results for Mo indicate a transition from body-centered cubic to face-centered cubic, rather than the bcc-hcp transition expected from $sptext{ensuremath{-}}d$ transfer." @default.
- W1975025977 created "2016-06-24" @default.
- W1975025977 creator A5001456207 @default.
- W1975025977 creator A5045382498 @default.
- W1975025977 creator A5087568082 @default.
- W1975025977 date "2008-06-04" @default.
- W1975025977 modified "2023-10-16" @default.
- W1975025977 title "Zero-temperature generalized phase diagram of the<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML display=inline><mml:mrow><mml:mn>4</mml:mn><mml:mi>d</mml:mi></mml:mrow></mml:math>transition metals under pressure" @default.
- W1975025977 cites W1020601848 @default.
- W1975025977 cites W1522608183 @default.
- W1975025977 cites W1533739592 @default.
- W1975025977 cites W174823726 @default.
- W1975025977 cites W1964403765 @default.
- W1975025977 cites W1966340405 @default.
- W1975025977 cites W1966426908 @default.
- W1975025977 cites W1968545719 @default.
- W1975025977 cites W1968822019 @default.
- W1975025977 cites W1970127494 @default.
- W1975025977 cites W1971169499 @default.
- W1975025977 cites W1971824338 @default.
- W1975025977 cites W1976294475 @default.
- W1975025977 cites W1979544533 @default.
- W1975025977 cites W1981368803 @default.
- W1975025977 cites W1985359624 @default.
- W1975025977 cites W1995125403 @default.
- W1975025977 cites W1996145740 @default.
- W1975025977 cites W1997471351 @default.
- W1975025977 cites W1997845141 @default.
- W1975025977 cites W2006811919 @default.
- W1975025977 cites W2009867601 @default.
- W1975025977 cites W2012233119 @default.
- W1975025977 cites W2016401739 @default.
- W1975025977 cites W2017781752 @default.
- W1975025977 cites W2025235791 @default.
- W1975025977 cites W2025867313 @default.
- W1975025977 cites W2026907619 @default.
- W1975025977 cites W2029697845 @default.
- W1975025977 cites W2036113194 @default.
- W1975025977 cites W2037311367 @default.
- W1975025977 cites W2042443396 @default.
- W1975025977 cites W2042544946 @default.
- W1975025977 cites W2048835561 @default.
- W1975025977 cites W2052322370 @default.
- W1975025977 cites W2052637367 @default.
- W1975025977 cites W2054486570 @default.
- W1975025977 cites W2056924733 @default.
- W1975025977 cites W2058523970 @default.
- W1975025977 cites W2061860126 @default.
- W1975025977 cites W2063699815 @default.
- W1975025977 cites W2065340773 @default.
- W1975025977 cites W2065686520 @default.
- W1975025977 cites W2067014828 @default.
- W1975025977 cites W2067535746 @default.
- W1975025977 cites W2068972463 @default.
- W1975025977 cites W2069026416 @default.
- W1975025977 cites W2070820310 @default.
- W1975025977 cites W2077519440 @default.
- W1975025977 cites W2078175834 @default.
- W1975025977 cites W2079646532 @default.
- W1975025977 cites W2083799447 @default.
- W1975025977 cites W2084229928 @default.
- W1975025977 cites W2086007294 @default.
- W1975025977 cites W2086494355 @default.
- W1975025977 cites W2087585288 @default.
- W1975025977 cites W2087741942 @default.
- W1975025977 cites W2092504789 @default.
- W1975025977 cites W2092870566 @default.
- W1975025977 cites W2094780431 @default.
- W1975025977 cites W2121431463 @default.
- W1975025977 cites W2130534111 @default.
- W1975025977 cites W2332993275 @default.
- W1975025977 cites W3103483458 @default.
- W1975025977 cites W4229724516 @default.
- W1975025977 cites W4251701088 @default.
- W1975025977 doi "https://doi.org/10.1103/physrevb.77.224103" @default.
- W1975025977 hasPublicationYear "2008" @default.
- W1975025977 type Work @default.
- W1975025977 sameAs 1975025977 @default.
- W1975025977 citedByCount "26" @default.
- W1975025977 countsByYear W19750259772012 @default.
- W1975025977 countsByYear W19750259772013 @default.
- W1975025977 countsByYear W19750259772014 @default.
- W1975025977 countsByYear W19750259772015 @default.
- W1975025977 countsByYear W19750259772016 @default.
- W1975025977 countsByYear W19750259772019 @default.
- W1975025977 countsByYear W19750259772020 @default.
- W1975025977 countsByYear W19750259772022 @default.
- W1975025977 countsByYear W19750259772023 @default.
- W1975025977 crossrefType "journal-article" @default.
- W1975025977 hasAuthorship W1975025977A5001456207 @default.
- W1975025977 hasAuthorship W1975025977A5045382498 @default.
- W1975025977 hasAuthorship W1975025977A5087568082 @default.
- W1975025977 hasBestOaLocation W19750259772 @default.
- W1975025977 hasConcept C105795698 @default.
- W1975025977 hasConcept C121332964 @default.
- W1975025977 hasConcept C138885662 @default.
- W1975025977 hasConcept C149288129 @default.
- W1975025977 hasConcept C149635348 @default.
- W1975025977 hasConcept C184779094 @default.
- W1975025977 hasConcept C186370098 @default.