Matches in SemOpenAlex for { <https://semopenalex.org/work/W2806990806> ?p ?o ?g. }
- W2806990806 endingPage "035044" @default.
- W2806990806 startingPage "035044" @default.
- W2806990806 abstract "The finite-temperature stability of single-layer black (BP) and blue (bP) phosphorus deposited on a gold substrate is investigated using first-principles calculations. In contrast to previous studies, a density functional theory (DFT) treatment including van der Waals (vdW) corrections predicts that the thermo-structural properties do not lead to a phase transition from BP to bP. To account for entropic (i.e. finite temperature) effects on the stability of materials deposited on a substrate within a first-principles framework, we develop an algorithm to investigate phonons properties at the interface between the phosphorus layers and a metallic substrate. This approach greatly reduces the computational cost and makes it possible to use DFT to model vibrational properties of systems with hundreds of atoms, and especially those that can be separated into weakly interacting sub-systems. It also allows for the description of interfacial shear and breathing-like modes, which enter in the evaluation of finite temperature effects via the Helmholtz free energy. In contrast to the freestanding case, we find that bP is energetically more stable than BP adsorbed on Au(1 1 1) with an energy difference between these two phases equal to 46 meV/atom at room temperature." @default.
- W2806990806 created "2018-06-13" @default.
- W2806990806 creator A5045190286 @default.
- W2806990806 creator A5052147314 @default.
- W2806990806 creator A5076386285 @default.
- W2806990806 date "2018-06-27" @default.
- W2806990806 modified "2023-09-24" @default.
- W2806990806 title "Finite temperature stability of single-layer black and blue phosphorus adsorbed on Au(1 1 1): a first-principles study" @default.
- W2806990806 cites W1602127108 @default.
- W2806990806 cites W1671934191 @default.
- W2806990806 cites W1779039046 @default.
- W2806990806 cites W1831583364 @default.
- W2806990806 cites W1893431947 @default.
- W2806990806 cites W1956889847 @default.
- W2806990806 cites W1970127494 @default.
- W2806990806 cites W1972971727 @default.
- W2806990806 cites W1978348530 @default.
- W2806990806 cites W1981368803 @default.
- W2806990806 cites W1991859775 @default.
- W2806990806 cites W1992113172 @default.
- W2806990806 cites W1999215959 @default.
- W2806990806 cites W2000536749 @default.
- W2806990806 cites W2005735716 @default.
- W2806990806 cites W2007395042 @default.
- W2806990806 cites W2010191068 @default.
- W2806990806 cites W2012311105 @default.
- W2806990806 cites W2025936112 @default.
- W2806990806 cites W2033519042 @default.
- W2806990806 cites W2034050716 @default.
- W2806990806 cites W2036302127 @default.
- W2806990806 cites W2052764924 @default.
- W2806990806 cites W2053869524 @default.
- W2806990806 cites W2054836876 @default.
- W2806990806 cites W2057626905 @default.
- W2806990806 cites W2058122340 @default.
- W2806990806 cites W2059885388 @default.
- W2806990806 cites W2068198062 @default.
- W2806990806 cites W2072461360 @default.
- W2806990806 cites W2079105963 @default.
- W2806990806 cites W2080516950 @default.
- W2806990806 cites W2083222334 @default.
- W2806990806 cites W2087698390 @default.
- W2806990806 cites W2103479395 @default.
- W2806990806 cites W2119282090 @default.
- W2806990806 cites W2122427541 @default.
- W2806990806 cites W2146564548 @default.
- W2806990806 cites W2150315430 @default.
- W2806990806 cites W2151516307 @default.
- W2806990806 cites W2153049128 @default.
- W2806990806 cites W2206837932 @default.
- W2806990806 cites W2221415887 @default.
- W2806990806 cites W2238139783 @default.
- W2806990806 cites W2313216101 @default.
- W2806990806 cites W2319336101 @default.
- W2806990806 cites W2331533719 @default.
- W2806990806 cites W2338853830 @default.
- W2806990806 cites W2338958535 @default.
- W2806990806 cites W2340734837 @default.
- W2806990806 cites W2472022388 @default.
- W2806990806 cites W2513313279 @default.
- W2806990806 cites W2550508753 @default.
- W2806990806 cites W2554373115 @default.
- W2806990806 cites W2582584722 @default.
- W2806990806 cites W2611060166 @default.
- W2806990806 cites W2740289577 @default.
- W2806990806 cites W2753330821 @default.
- W2806990806 cites W2765915551 @default.
- W2806990806 cites W2766475709 @default.
- W2806990806 cites W2776063777 @default.
- W2806990806 cites W3102537426 @default.
- W2806990806 cites W832976576 @default.
- W2806990806 doi "https://doi.org/10.1088/2053-1583/aac8ff" @default.
- W2806990806 hasPublicationYear "2018" @default.
- W2806990806 type Work @default.
- W2806990806 sameAs 2806990806 @default.
- W2806990806 citedByCount "14" @default.
- W2806990806 countsByYear W28069908062019 @default.
- W2806990806 countsByYear W28069908062020 @default.
- W2806990806 countsByYear W28069908062021 @default.
- W2806990806 countsByYear W28069908062023 @default.
- W2806990806 crossrefType "journal-article" @default.
- W2806990806 hasAuthorship W2806990806A5045190286 @default.
- W2806990806 hasAuthorship W2806990806A5052147314 @default.
- W2806990806 hasAuthorship W2806990806A5076386285 @default.
- W2806990806 hasConcept C112972136 @default.
- W2806990806 hasConcept C119857082 @default.
- W2806990806 hasConcept C121332964 @default.
- W2806990806 hasConcept C147789679 @default.
- W2806990806 hasConcept C150394285 @default.
- W2806990806 hasConcept C159467904 @default.
- W2806990806 hasConcept C171250308 @default.
- W2806990806 hasConcept C185592680 @default.
- W2806990806 hasConcept C191897082 @default.
- W2806990806 hasConcept C192562407 @default.
- W2806990806 hasConcept C2779227376 @default.
- W2806990806 hasConcept C2910973916 @default.
- W2806990806 hasConcept C41008148 @default.
- W2806990806 hasConcept C49040817 @default.