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- W2531361249 startingPage "144702" @default.
- W2531361249 abstract "Hybrid organic-inorganic perovskites, as well as the perovskites in general, are known for their phase complexity evidenced by the stabilization of different polymorphs, and thus an understanding of their regions of stability and transitions can be important for their photovoltaic and optoelectronic technologies. Here we use a multiscale approach based on first-principles calculations with van der Waals corrections and classical force-field molecular dynamics to determine the finite-temperature properties of the tetragonal and cubic phases of CH3NH3PbI3. Temperature effects are implicitly included using the quasi-harmonic approximation that can describe anharmonic behavior due to thermal expansion through the dependence of the harmonic frequencies on structural parameters. Our finite-temperature free-energy surfaces predict the lattice and elastic moduli evolution with temperature, and show in particular that the calculated lattice parameters of the cubic and tetragonal phases are to within 1% of experimental values. Further, our results show that the phonons are the major contributing factor for stabilizing the cubic phase at high temperatures mainly due to the low-energy phonon modes that are associated with the inorganic lattice. On the other hand, the configurational entropy due to CH3NH3+ rotational degrees of freedom is slightly more favored in the cubic phase and amounts to less than 0.2% of the T = 0 K free-energy difference between the two phases." @default.
- W2531361249 created "2016-10-21" @default.
- W2531361249 creator A5013362184 @default.
- W2531361249 creator A5054623889 @default.
- W2531361249 date "2016-10-14" @default.
- W2531361249 modified "2023-10-18" @default.
- W2531361249 title "Nature of the cubic to tetragonal phase transition in methylammonium lead iodide perovskite" @default.
- W2531361249 cites W1602127108 @default.
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- W2531361249 cites W1819923046 @default.
- W2531361249 cites W1857108988 @default.
- W2531361249 cites W1964820753 @default.
- W2531361249 cites W1965464747 @default.
- W2531361249 cites W1966629481 @default.
- W2531361249 cites W1968153078 @default.
- W2531361249 cites W1972277834 @default.
- W2531361249 cites W1977897877 @default.
- W2531361249 cites W1978755051 @default.
- W2531361249 cites W1981368803 @default.
- W2531361249 cites W1981516927 @default.
- W2531361249 cites W1981910115 @default.
- W2531361249 cites W1982133696 @default.
- W2531361249 cites W1988182882 @default.
- W2531361249 cites W1988217336 @default.
- W2531361249 cites W1991794210 @default.
- W2531361249 cites W1995353744 @default.
- W2531361249 cites W1996638606 @default.
- W2531361249 cites W1998343415 @default.
- W2531361249 cites W2003370886 @default.
- W2531361249 cites W2006599176 @default.
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- W2531361249 cites W2030804336 @default.
- W2531361249 cites W2032757863 @default.
- W2531361249 cites W2033116237 @default.
- W2531361249 cites W2033191340 @default.
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- W2531361249 doi "https://doi.org/10.1063/1.4964094" @default.
- W2531361249 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/27782531" @default.
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