FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2791270504> ?p ?o ?g. }

• W2791270504 abstract "Most of the group IV, III-V, and II-VI compounds crystallize in semiconductor structures under ambient conditions. Upon application of pressure, they undergo structural phase transitions to more closely packed structures, sometimes metallic phases. We have performed density functional calculations using projector augmented wave (PAW) pseudopotentials to determine the transition pressures for these transitions within the local density approximation (LDA), the Perdew-Burke-Ernzerhof (PBE) generalized gradient approximation (GGA), and the strongly constrained and appropriately normed (SCAN) meta-GGA. LDA underestimates the transition pressure for most of the studied materials. PBE under- or overestimates in many cases. SCAN typically corrects the errors of LDA and PBE for the transition pressure. The accuracy of SCAN is comparable to that of computationally expensive methods like the hybrid functional HSE06, the random phase approximation (RPA), and quantum Monte Carlo (QMC), in cases where calculations with these methods have been reported, but at a more modest computational cost. The improvement from LDA to PBE to SCAN is especially clearcut and dramatic for covalent semiconductor-metal transitions, as for Si and Ge, where it reflects the increasing relative stabilization of the covalent semiconducting phases under increasing functional sophistication." @default.
• W2791270504 created "2018-03-29" @default.
• W2791270504 creator A5014987686 @default.
• W2791270504 creator A5028337382 @default.
• W2791270504 creator A5069057216 @default.
• W2791270504 date "2018-03-26" @default.
• W2791270504 modified "2023-10-13" @default.
• W2791270504 title "Accurate critical pressures for structural phase transitions of group IV, III-V, and II-VI compounds from the SCAN density functional" @default.
• W2791270504 cites W1614843501 @default.
• W2791270504 cites W1971597638 @default.
• W2791270504 cites W1971683387 @default.
• W2791270504 cites W1972015301 @default.
• W2791270504 cites W1973673146 @default.
• W2791270504 cites W1976594013 @default.
• W2791270504 cites W1976725245 @default.
• W2791270504 cites W1979544533 @default.
• W2791270504 cites W1979925670 @default.
• W2791270504 cites W1980166996 @default.
• W2791270504 cites W1981368803 @default.
• W2791270504 cites W1981892325 @default.
• W2791270504 cites W1983553420 @default.
• W2791270504 cites W1985478851 @default.
• W2791270504 cites W1985869249 @default.
• W2791270504 cites W1988926658 @default.
• W2791270504 cites W1991669760 @default.
• W2791270504 cites W1992523965 @default.
• W2791270504 cites W1992617006 @default.
• W2791270504 cites W1992723802 @default.
• W2791270504 cites W1992786674 @default.
• W2791270504 cites W1993605270 @default.
• W2791270504 cites W1998601818 @default.
• W2791270504 cites W2001098875 @default.
• W2791270504 cites W2010239049 @default.
• W2791270504 cites W2011301426 @default.
• W2791270504 cites W2011780646 @default.
• W2791270504 cites W2013587428 @default.
• W2791270504 cites W2015231560 @default.
• W2791270504 cites W2015783060 @default.
• W2791270504 cites W2016168218 @default.
• W2791270504 cites W2017611371 @default.
• W2791270504 cites W2017916331 @default.
• W2791270504 cites W2019466890 @default.
• W2791270504 cites W2023057857 @default.
• W2791270504 cites W2023986092 @default.
• W2791270504 cites W2026907619 @default.
• W2791270504 cites W2028431791 @default.
• W2791270504 cites W2028564376 @default.
• W2791270504 cites W2034550577 @default.
• W2791270504 cites W2039616327 @default.
• W2791270504 cites W2042468618 @default.
• W2791270504 cites W2044090402 @default.
• W2791270504 cites W2045991148 @default.
• W2791270504 cites W2050726253 @default.
• W2791270504 cites W2052096512 @default.
• W2791270504 cites W2052637367 @default.
• W2791270504 cites W2057674195 @default.
• W2791270504 cites W2061601187 @default.
• W2791270504 cites W2066126130 @default.
• W2791270504 cites W2066719500 @default.
• W2791270504 cites W2067191361 @default.
• W2791270504 cites W2067453826 @default.
• W2791270504 cites W2070608532 @default.
• W2791270504 cites W2075956532 @default.
• W2791270504 cites W2076751112 @default.
• W2791270504 cites W2083222334 @default.
• W2791270504 cites W2084123397 @default.
• W2791270504 cites W2084435921 @default.
• W2791270504 cites W2084453778 @default.
• W2791270504 cites W2084552710 @default.
• W2791270504 cites W2086107788 @default.
• W2791270504 cites W2088925839 @default.
• W2791270504 cites W2088940985 @default.
• W2791270504 cites W2089314187 @default.
• W2791270504 cites W2091266539 @default.
• W2791270504 cites W2092751403 @default.
• W2791270504 cites W2102829264 @default.
• W2791270504 cites W2112125043 @default.
• W2791270504 cites W2134329894 @default.
• W2791270504 cites W2139060521 @default.
• W2791270504 cites W2146970254 @default.
• W2791270504 cites W2166750802 @default.
• W2791270504 cites W2230728100 @default.
• W2791270504 cites W2247906245 @default.
• W2791270504 cites W2321929780 @default.
• W2791270504 cites W2378570406 @default.
• W2791270504 cites W2438541361 @default.
• W2791270504 cites W2587946380 @default.
• W2791270504 cites W2592292222 @default.
• W2791270504 cites W2736528612 @default.
• W2791270504 cites W2745460570 @default.
• W2791270504 cites W2753447707 @default.
• W2791270504 cites W2760917849 @default.
• W2791270504 cites W2766033847 @default.
• W2791270504 cites W2949538552 @default.
• W2791270504 cites W2952739608 @default.
• W2791270504 cites W2963657244 @default.
• W2791270504 cites W3101506461 @default.
• W2791270504 cites W3138946963 @default.
• W2791270504 cites W6487164 @default.
• W2791270504 doi "https://doi.org/10.1103/physrevb.97.094111" @default.

• next