Matches in SemOpenAlex for { <https://semopenalex.org/work/W4387667629> ?p ?o ?g. }
- W4387667629 abstract "This study investigates the predictive capabilities of common density functional theory (DFT) methods (GGA, $mathrm{GGA}+U$, and $mathrm{GGA}+U+V$) for determining the transition temperature of antiferromagnetic insulators. We utilize a data set of 29 compounds and derive Heisenberg exchanges based on DFT total energies of different magnetic configurations. To obtain exchange parameters within a supercell, we have devised an innovative method that utilizes null-space analysis to identify and address the limitations imposed by the supercell on these exchange parameters. With obtained exchanges, we construct Heisenberg Hamiltonian to compute transition temperatures using classical Monte Carlo simulations. To refine the calculations, we apply linear response theory to compute onsite ($U$) and intersite ($V$) corrections through a self-consistent process. Our findings reveal that GGA significantly overestimates the transition temperature (by 113%), while $mathrm{GGA}+U$ underestimates it (by 53%). To improve $mathrm{GGA}+U$ results, we propose adjusting the DFT results with the $(S+1)/S$ coefficient to compensate for quantum effects in Monte Carlo simulation, resulting in a reduced error of 44%. Additionally, we discover a high Pearson correlation coefficient of approximately 0.92 between the transition temperatures calculated using the $mathrm{GGA}+U$ method and the experimentally determined transition temperatures. Furthermore, we explore the impact of geometry optimization on a subset of samples. Using consistent structures with $mathrm{GGA}+U$ and $mathrm{GGA}+U+V$ theories reduced the error." @default.
- W4387667629 created "2023-10-17" @default.
- W4387667629 creator A5039464081 @default.
- W4387667629 creator A5092609644 @default.
- W4387667629 date "2023-10-16" @default.
- W4387667629 modified "2023-10-17" @default.
- W4387667629 title "Benchmarking density functional theory on the prediction of antiferromagnetic transition temperatures" @default.
- W4387667629 cites W1149144239 @default.
- W4387667629 cites W1520326451 @default.
- W4387667629 cites W1536745570 @default.
- W4387667629 cites W1571675997 @default.
- W4387667629 cites W1966156734 @default.
- W4387667629 cites W1974378834 @default.
- W4387667629 cites W1974699175 @default.
- W4387667629 cites W1975605933 @default.
- W4387667629 cites W1977700257 @default.
- W4387667629 cites W1982967186 @default.
- W4387667629 cites W1984088001 @default.
- W4387667629 cites W1984676013 @default.
- W4387667629 cites W1985383023 @default.
- W4387667629 cites W1985619799 @default.
- W4387667629 cites W1985628158 @default.
- W4387667629 cites W1985748388 @default.
- W4387667629 cites W1988150410 @default.
- W4387667629 cites W1988648323 @default.
- W4387667629 cites W1993147739 @default.
- W4387667629 cites W1995776944 @default.
- W4387667629 cites W1999350443 @default.
- W4387667629 cites W1999755414 @default.
- W4387667629 cites W2003224074 @default.
- W4387667629 cites W2018918774 @default.
- W4387667629 cites W2019516911 @default.
- W4387667629 cites W2020200759 @default.
- W4387667629 cites W2022085321 @default.
- W4387667629 cites W2022744699 @default.
- W4387667629 cites W2024330948 @default.
- W4387667629 cites W2028855391 @default.
- W4387667629 cites W2029286023 @default.
- W4387667629 cites W2032723322 @default.
- W4387667629 cites W2036113194 @default.
- W4387667629 cites W2037956952 @default.
- W4387667629 cites W2038211881 @default.
- W4387667629 cites W2039364866 @default.
- W4387667629 cites W2043691039 @default.
- W4387667629 cites W2048181870 @default.
- W4387667629 cites W2050137593 @default.
- W4387667629 cites W2056553967 @default.
- W4387667629 cites W2061691831 @default.
- W4387667629 cites W2061950787 @default.
- W4387667629 cites W2068741687 @default.
- W4387667629 cites W2069398019 @default.
- W4387667629 cites W2072808339 @default.
- W4387667629 cites W2074604759 @default.
- W4387667629 cites W2081872482 @default.
- W4387667629 cites W2084826041 @default.
- W4387667629 cites W2085052829 @default.
- W4387667629 cites W2089043999 @default.
- W4387667629 cites W2092765964 @default.
- W4387667629 cites W2103857221 @default.
- W4387667629 cites W2119607070 @default.
- W4387667629 cites W2120145199 @default.
- W4387667629 cites W2138027960 @default.
- W4387667629 cites W2140899610 @default.
- W4387667629 cites W2145345545 @default.
- W4387667629 cites W2150687058 @default.
- W4387667629 cites W2152569018 @default.
- W4387667629 cites W2159795178 @default.
- W4387667629 cites W2169232320 @default.
- W4387667629 cites W2331732224 @default.
- W4387667629 cites W2407068824 @default.
- W4387667629 cites W2460191571 @default.
- W4387667629 cites W2588386948 @default.
- W4387667629 cites W2614123161 @default.
- W4387667629 cites W2617686174 @default.
- W4387667629 cites W2742040930 @default.
- W4387667629 cites W2770208459 @default.
- W4387667629 cites W2791521867 @default.
- W4387667629 cites W2886841984 @default.
- W4387667629 cites W2910945928 @default.
- W4387667629 cites W2911321497 @default.
- W4387667629 cites W2918577184 @default.
- W4387667629 cites W2936597068 @default.
- W4387667629 cites W2950232497 @default.
- W4387667629 cites W2950239415 @default.
- W4387667629 cites W2951056147 @default.
- W4387667629 cites W2965021820 @default.
- W4387667629 cites W2965847911 @default.
- W4387667629 cites W2991361406 @default.
- W4387667629 cites W2995161091 @default.
- W4387667629 cites W3016997784 @default.
- W4387667629 cites W3086757363 @default.
- W4387667629 cites W3104923816 @default.
- W4387667629 cites W3105252623 @default.
- W4387667629 cites W3106042047 @default.
- W4387667629 cites W3128024140 @default.
- W4387667629 cites W3135324645 @default.
- W4387667629 cites W3168269541 @default.
- W4387667629 cites W3183627218 @default.
- W4387667629 cites W3193176339 @default.
- W4387667629 cites W3210322476 @default.