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- W3136017722 abstract "The tin monochalcogenides SnS and SnSe adopt four different crystal structures, viz. orthorhombic Pnma and Cmcm and cubic rocksalt and π-cubic (P213) phases, each of which has optimal properties for a range of potential applications. This rich phase space makes it challenging to identify the conditions under which the different phases are obtained. We have performed first-principles quasi-harmonic lattice-dynamics calculations to assess the relative stabilities of the four phases of SnS and SnSe. We investigate dynamical stability through the presence or absence of imaginary modes in the phonon dispersion curves, and we compute Helmholtz and Gibbs free energies to evaluate the thermodynamic stability. We also consider applied pressures up to 15 GPa to obtain simulated temperature-pressure phase diagrams. Finally, the relationships between the orthorhombic crystal phases are investigated by explicitly mapping the potential-energy surfaces along the imaginary harmonic phonon modes in the Cmcm phase, and the relationships between the cubic phases are found by transition-state modelling using the climbing-image nudged elastic-band method." @default.
- W3136017722 created "2021-03-29" @default.
- W3136017722 creator A5025595556 @default.
- W3136017722 creator A5035206595 @default.
- W3136017722 date "2021-01-01" @default.
- W3136017722 modified "2023-10-18" @default.
- W3136017722 title "Phase stability of the tin monochalcogenides SnS and SnSe: a quasi-harmonic lattice-dynamics study" @default.
- W3136017722 cites W1893720664 @default.
- W3136017722 cites W1956613098 @default.
- W3136017722 cites W1965905995 @default.
- W3136017722 cites W1976095207 @default.
- W3136017722 cites W1979047192 @default.
- W3136017722 cites W1979544533 @default.
- W3136017722 cites W1986073623 @default.
- W3136017722 cites W1987505055 @default.
- W3136017722 cites W1988425984 @default.
- W3136017722 cites W1991432121 @default.
- W3136017722 cites W1991507419 @default.
- W3136017722 cites W1992985800 @default.
- W3136017722 cites W1996266482 @default.
- W3136017722 cites W2004273427 @default.
- W3136017722 cites W2006844918 @default.
- W3136017722 cites W2011794031 @default.
- W3136017722 cites W2016168218 @default.
- W3136017722 cites W2021690287 @default.
- W3136017722 cites W2028056984 @default.
- W3136017722 cites W2031874359 @default.
- W3136017722 cites W2032620458 @default.
- W3136017722 cites W2033131185 @default.
- W3136017722 cites W2036113194 @default.
- W3136017722 cites W2036348344 @default.
- W3136017722 cites W2036964641 @default.
- W3136017722 cites W2037691193 @default.
- W3136017722 cites W2047975911 @default.
- W3136017722 cites W2048171803 @default.
- W3136017722 cites W2054121315 @default.
- W3136017722 cites W2054126258 @default.
- W3136017722 cites W2059603615 @default.
- W3136017722 cites W2064069613 @default.
- W3136017722 cites W2068972463 @default.
- W3136017722 cites W2070267584 @default.
- W3136017722 cites W2078822726 @default.
- W3136017722 cites W2079990852 @default.
- W3136017722 cites W2083372231 @default.
- W3136017722 cites W2088925839 @default.
- W3136017722 cites W2091049092 @default.
- W3136017722 cites W2092157292 @default.
- W3136017722 cites W2096867388 @default.
- W3136017722 cites W2107923147 @default.
- W3136017722 cites W2122427541 @default.
- W3136017722 cites W2128743516 @default.
- W3136017722 cites W2132772579 @default.
- W3136017722 cites W2165296897 @default.
- W3136017722 cites W2176688416 @default.
- W3136017722 cites W2196324623 @default.
- W3136017722 cites W2222284900 @default.
- W3136017722 cites W2257852035 @default.
- W3136017722 cites W2273891464 @default.
- W3136017722 cites W2313733109 @default.
- W3136017722 cites W2314144106 @default.
- W3136017722 cites W2315188075 @default.
- W3136017722 cites W2319349971 @default.
- W3136017722 cites W2321282412 @default.
- W3136017722 cites W2330207017 @default.
- W3136017722 cites W2331094263 @default.
- W3136017722 cites W2347146979 @default.
- W3136017722 cites W2361886017 @default.
- W3136017722 cites W2403376643 @default.
- W3136017722 cites W2471191437 @default.
- W3136017722 cites W2537304989 @default.
- W3136017722 cites W2549976854 @default.
- W3136017722 cites W2592067968 @default.
- W3136017722 cites W2593404997 @default.
- W3136017722 cites W2627039159 @default.
- W3136017722 cites W2767081304 @default.
- W3136017722 cites W2790455702 @default.
- W3136017722 cites W2801860144 @default.
- W3136017722 cites W2883336744 @default.
- W3136017722 cites W2884822947 @default.
- W3136017722 cites W2886249949 @default.
- W3136017722 cites W2902525678 @default.
- W3136017722 cites W2948192073 @default.
- W3136017722 cites W2969040131 @default.
- W3136017722 cites W2969733250 @default.
- W3136017722 cites W3022845084 @default.
- W3136017722 cites W3038905641 @default.
- W3136017722 cites W3083362084 @default.
- W3136017722 cites W3091169240 @default.
- W3136017722 cites W4236387953 @default.
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- W3136017722 doi "https://doi.org/10.1039/d1cp02597j" @default.
- W3136017722 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/34524313" @default.
- W3136017722 hasPublicationYear "2021" @default.
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