, J. Rouxel, J. Less-Common Met, vol.39, p.197, 1975.
, J. Phys. C: Solid State Phys, vol.11, p.4117, 1978.
, EPL, vol.18, p.53, 1992.
, Nano Lett, vol.19, p.415, 2019.
, Acta Cryst, vol.20, p.93, 1966.
, Solid State Commun, vol.37, p.599, 1981.
, J. Physique Lett, vol.44, p.113, 1983.
, Phys. Rev. B, vol.97, p.115432, 2018.
, Science, vol.306, p.666, 2004.
, Nature, vol.556, p.43, 2018.
, Phil. Mag, vol.29, p.695, 1974.
, Phys. Rev. Lett, vol.122, p.106404, 2019.
, J. Phys. C: Solid State Phys, vol.10, p.319, 1977.
,
, Appl. Phys. Lett, vol.114, p.202103, 2019.
, J. Phys. Soc. Jpn, vol.81, p.53701, 2012.
, Sci. Adv, vol.4, p.3489, 2018.
, J. Phys. Soc. Jpn, vol.59, p.1341, 1990.
, J. Phys. Soc. Jpn, vol.74, p.1782, 2005.
, Adv. Phys, vol.61, p.325, 2012.
, Phys. Rev. B, vol.87, p.121107, 2013.
, Phys. Rev. Lett, vol.108, p.116402, 2012.
, J. Less-Common Met, vol.156, p.397, 1989.
, Kristallografiya, vol.31, p.788, 1986.
, J. Am. Chem. Soc, vol.129, p.9356, 2007.
, Angew. Chem. Int. Ed, vol.49, p.1578, 2010.
, J. Phys.: Conf. Ser, vol.273, p.12083, 2011.
, Modern Charge-Density Analysis, vol.10, pp.359-385, 2012.
, Z. Anorg. Allg. Chem, vol.639, p.1985, 2013.
, J. Phys.: Condens. Matter, vol.27, p.75702, 2015.
, EPL, vol.115, p.27007, 2016.
, Inorg. Chem, vol.48, p.6436, 2009.
, EPL, vol.100, p.67003, 2012.
, Strukturelle und physikalische Charakterisierungen niederdimensionaler Metallborocarbide und Metallcarbide, 2019.
, URL will be inserted by publisher] for full experimental details and all data recorded between room temperature and 12 K
, J. Appl. Cryst, vol.19, p.105, 1986.
, Angew. Chem. Int. Ed, vol.46, p.8295, 2007.
, Comput. Mater. Sci, vol.6, p.15, 1996.
, Phys. Rev. B, vol.54, p.11169, 1996.
, Phys. Rev. B, vol.49, p.14251, 1994.
, Phys. Rev. B, vol.47, p.558, 1993.
, Phys. Rev. Lett, vol.77, p.3865, 1996.
, Phys. Rev. Lett, vol.78, p.1396, 1997.
, Scr. Mater, vol.108, p.1, 2015.
, , 2013.
, An account of the employed image analysis techniques for the extraction of IXRD(T ) from experimental X-ray diffraction data is given in the Supplemental Material at
, Phys. Rev. Lett, vol.34, p.734, 1975.
, Phys. Rev. B, vol.16, p.801, 1977.
, Crystallography and Crystal Chemistry of Materials with Layered Structures, vol.2, pp.51-92, 1976.
,
, Phys. Rev. Lett, vol.91, p.136402, 2003.
, Phys. Rev. Lett, vol.103, p.236401, 2009.
, Solid State Commun, vol.35, p.433, 1980.
, Solid State Commun, vol.28, p.923, 1978.
, Phys. Rev. Lett, vol.86, p.3799, 2001.
, Phys. Rev. B, vol.14, p.4321, 1976.
, Physica B+C, vol.99, p.264, 1980.
, Phys. Rev. Lett, vol.88, p.226402, 2002.
, Nat. Phys, vol.10, p.421, 2014.
, Phil. Mag, vol.31, p.255, 1975.
, C. R. Phys, vol.17, p.332, 2016.
, J. Phys. Colloques, vol.44, p.3, 1983.
, J. Phys. Soc. Jpn, vol.34, p.1279, 1973.
, Z. Kristallogr. Cryst. Mater, vol.220, p.1009, 2005.
, The fact that the frequencies along the branch remain positive and the calculations do not predict the instability of the HT-phase most likely highlights the shortcomings of the standard GGA functional employed within this study to properly resolve the very flat energy surface region separating the HT-and LT-phase of Sc3CoC4
, Phys. Rev. Lett, vol.124, p.97603, 2020.
, Key properties of the phonon dispersion remain unaffected by this problem as is demonstrated in the Supplemental Material at
, A plot of the phonon dispersion for the LT-phase structure of Sc3CoC4 can be found in the Supplemental Material at
, Phys. Rev. B, vol.96, p.14413, 2017.
, Diffuse Scattering and Defect Structure Simulations, pp.75-79, 2008.
, Fundamentals of Crystallography, pp.251-254, 2011.
, Only the relative phase of the cobalt and scandium atom displacements is of interest for the final value of F (h)
, Thus, the value of ? for either the cobalt or the scandium atom displacements may be chosen arbitrarily as 0 or ?
, A wave vector q = (0.5, 0.5, p) T must be used in the calculation of the superstructure reflection intensity along arbitrary lines
, This is the situation found in the LT structure of Sc3CoC4 published earlier, see Ref. 30
, Only the strongly displaced scandium atoms at the fractional coordinates
, More precisely, a twofold rotation of the diffraction pattern about a * has to be performed corresponding to a twofold rotation about a as twin law in real-space
, J. Appl. Cryst, vol.30, p.171, 1997.
, J. Am. Chem. Soc, vol.129, p.9356, 2007.
, Inorg. Chem, vol.48, p.6436, 2009.
, J. Phys.: Condens. Matter, vol.27, p.75702, 2015.
Strukturelle und physikalische Charakterisierungen niederdimensionaler Metallborocarbide und Metallcarbide, 2019. ,
, Trans. Faraday Soc, vol.65, p.3081, 1969.
, J. Appl. Cryst, vol.19, p.105, 1986.
, Acta Cryst, vol.70, p.783, 2014.
, Angew. Chem. Int. Ed, vol.46, p.8295, 2007.
, International Tables for Crystallography, vol.D, pp.413-483, 2014.
, J. Appl. Cryst, vol.36, p.220, 2003.
, J. Appl. Crystallogr, vol.48, p.3, 2015.
Recent developments in twinabs, 2007. ,
Data scaling with the bruker programs sadabs and twinabs, 2015. ,
, IµS for Ag-K ? Radiation, 2015.
, , vol.2, 2019.
, Phase Transit, vol.67, p.165, 1998.
, J. Appl. Cryst, vol.25, p.92, 1992.
, Referring to the unit cell of the high-temperature phase
, Nat. Methods, vol.9, p.671, 2012.
, ab2tds, ESRF The European Synchrotron, 2013.
On the combination of thermal diffuse scattering, inelastic x-ray scattering and ab initio lattice dynamics calculations, 2014. ,
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