{"id":8425,"date":"2017-10-19T10:26:57","date_gmt":"2017-10-19T10:26:57","guid":{"rendered":"https:\/\/senngroup.com\/?p=8425"},"modified":"2017-10-19T10:26:57","modified_gmt":"2017-10-19T10:26:57","slug":"the-origin-of-uniaxial-negative-thermal-expansion-in-layered-perovskites","status":"publish","type":"post","link":"https:\/\/senngroup.com\/the-origin-of-uniaxial-negative-thermal-expansion-in-layered-perovskites\/","title":{"rendered":"The origin of uniaxial negative thermal expansion in layered perovskites"},"content":{"rendered":"<p><a href=\"https:\/\/www.nature.com\/articles\/s41524-017-0040-0\">Chris Ablitt, Sarah Craddock, Mark S. Senn, Arash A. Mostofi &amp; Nicholas C. Bristowe, npj Computational Materials 3, Article number: 44 (2017) doi:10.1038\/s41524-017-0040-0<\/a><\/p>\n<p>&nbsp;<\/p>\n<p>Why is it that ABO3 perovskites generally do not exhibit negative thermal expansion (NTE) over a wide temperature range, whereas layered perovskites of the same chemical family often do? It is generally accepted that there are two key ingredients that determine the extent of NTE: the presence of soft phonon modes that drive contraction (have negative Gr\u00fcneisen parameters); and anisotropic elastic compliance that predisposes the material to the deformations required for NTE along a specific axis. This difference in thermal expansion properties is surprising since both ABO3 and layered perovskites often possess these ingredients in equal measure in their high-symmetry phases. Using first principles calculations and symmetry analysis, we show that in layered perovskites there is a significant enhancement of elastic anisotropy due to symmetry breaking that results from the combined effect of layering and condensed rotations of oxygen octahedra. This feature, unique to layered perovskites of certain symmetry, is what allows uniaxial NTE to persist over a large temperature range. This fundamental insight means that symmetry and the elastic tensor can be used as descriptors in high-throughput screening and to direct materials design.<\/p>\n","protected":false},"excerpt":{"rendered":"<p>Chris Ablitt, Sarah Craddock, Mark S. Senn, Arash A. Mostofi &amp; Nicholas C. Bristowe, npj Computational Materials 3, Article number: 44 (2017) doi:10.1038\/s41524-017-0040-0 &nbsp; Why is it that ABO3 perovskites<br \/><a href=\"https:\/\/senngroup.com\/the-origin-of-uniaxial-negative-thermal-expansion-in-layered-perovskites\/\" class=\"more\">Read more<\/a><\/p>\n","protected":false},"author":2,"featured_media":8410,"comment_status":"open","ping_status":"open","sticky":false,"template":"","format":"standard","meta":{"_acf_changed":false,"footnotes":"","_links_to":"","_links_to_target":""},"categories":[67,64],"tags":[],"acf":[],"yoast_head":"<!-- This site is optimized with the Yoast SEO plugin v22.6 - https:\/\/yoast.com\/wordpress\/plugins\/seo\/ -->\n<title>The origin of uniaxial negative thermal expansion in layered perovskites - SENN GROUP<\/title>\n<meta name=\"robots\" content=\"index, follow, max-snippet:-1, max-image-preview:large, max-video-preview:-1\" \/>\n<link rel=\"canonical\" href=\"https:\/\/senngroup.com\/the-origin-of-uniaxial-negative-thermal-expansion-in-layered-perovskites\/\" \/>\n<meta property=\"og:locale\" content=\"en_US\" \/>\n<meta property=\"og:type\" content=\"article\" \/>\n<meta property=\"og:title\" content=\"The origin of uniaxial negative thermal expansion in layered perovskites - SENN GROUP\" \/>\n<meta property=\"og:description\" content=\"Chris Ablitt, Sarah Craddock, Mark S. Senn, Arash A. Mostofi &amp; Nicholas C. Bristowe, npj Computational Materials 3, Article number: 44 (2017) doi:10.1038\/s41524-017-0040-0 &nbsp; Why is it that ABO3 perovskitesRead more\" \/>\n<meta property=\"og:url\" content=\"https:\/\/senngroup.com\/the-origin-of-uniaxial-negative-thermal-expansion-in-layered-perovskites\/\" \/>\n<meta property=\"og:site_name\" content=\"SENN GROUP\" \/>\n<meta property=\"article:published_time\" content=\"2017-10-19T10:26:57+00:00\" \/>\n<meta property=\"og:image\" content=\"https:\/\/senngroup.com\/wp-content\/uploads\/2017\/10\/Ablitt_npjComputationalMaterials.png\" \/>\n\t<meta property=\"og:image:width\" content=\"1245\" \/>\n\t<meta property=\"og:image:height\" content=\"586\" \/>\n\t<meta property=\"og:image:type\" content=\"image\/png\" \/>\n<meta name=\"author\" content=\"Mark\" \/>\n<meta name=\"twitter:card\" content=\"summary_large_image\" \/>\n<meta name=\"twitter:label1\" content=\"Written by\" \/>\n\t<meta name=\"twitter:data1\" content=\"Mark\" \/>\n\t<meta name=\"twitter:label2\" content=\"Est. reading time\" \/>\n\t<meta name=\"twitter:data2\" content=\"1 minute\" \/>\n<script type=\"application\/ld+json\" class=\"yoast-schema-graph\">{\"@context\":\"https:\/\/schema.org\",\"@graph\":[{\"@type\":\"Article\",\"@id\":\"https:\/\/senngroup.com\/the-origin-of-uniaxial-negative-thermal-expansion-in-layered-perovskites\/#article\",\"isPartOf\":{\"@id\":\"https:\/\/senngroup.com\/the-origin-of-uniaxial-negative-thermal-expansion-in-layered-perovskites\/\"},\"author\":{\"name\":\"Mark\",\"@id\":\"https:\/\/senngroup.com\/#\/schema\/person\/56efbdd98406e419d0c1fb8d15561eda\"},\"headline\":\"The origin of uniaxial negative thermal expansion in layered perovskites\",\"datePublished\":\"2017-10-19T10:26:57+00:00\",\"dateModified\":\"2017-10-19T10:26:57+00:00\",\"mainEntityOfPage\":{\"@id\":\"https:\/\/senngroup.com\/the-origin-of-uniaxial-negative-thermal-expansion-in-layered-perovskites\/\"},\"wordCount\":220,\"commentCount\":0,\"publisher\":{\"@id\":\"https:\/\/senngroup.com\/#organization\"},\"image\":{\"@id\":\"https:\/\/senngroup.com\/the-origin-of-uniaxial-negative-thermal-expansion-in-layered-perovskites\/#primaryimage\"},\"thumbnailUrl\":\"https:\/\/senngroup.com\/wp-content\/uploads\/2017\/10\/Ablitt_npjComputationalMaterials.png\",\"articleSection\":[\"Ablitt\",\"Publications\"],\"inLanguage\":\"en-US\"},{\"@type\":\"WebPage\",\"@id\":\"https:\/\/senngroup.com\/the-origin-of-uniaxial-negative-thermal-expansion-in-layered-perovskites\/\",\"url\":\"https:\/\/senngroup.com\/the-origin-of-uniaxial-negative-thermal-expansion-in-layered-perovskites\/\",\"name\":\"The origin of uniaxial negative thermal expansion in layered perovskites - 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Bristowe, npj Computational Materials 3, Article number: 44 (2017) doi:10.1038\/s41524-017-0040-0 &nbsp; Why is it that ABO3 perovskitesRead more","og_url":"https:\/\/senngroup.com\/the-origin-of-uniaxial-negative-thermal-expansion-in-layered-perovskites\/","og_site_name":"SENN GROUP","article_published_time":"2017-10-19T10:26:57+00:00","og_image":[{"width":1245,"height":586,"url":"https:\/\/senngroup.com\/wp-content\/uploads\/2017\/10\/Ablitt_npjComputationalMaterials.png","type":"image\/png"}],"author":"Mark","twitter_card":"summary_large_image","twitter_misc":{"Written by":"Mark","Est. reading time":"1 minute"},"schema":{"@context":"https:\/\/schema.org","@graph":[{"@type":"Article","@id":"https:\/\/senngroup.com\/the-origin-of-uniaxial-negative-thermal-expansion-in-layered-perovskites\/#article","isPartOf":{"@id":"https:\/\/senngroup.com\/the-origin-of-uniaxial-negative-thermal-expansion-in-layered-perovskites\/"},"author":{"name":"Mark","@id":"https:\/\/senngroup.com\/#\/schema\/person\/56efbdd98406e419d0c1fb8d15561eda"},"headline":"The origin of uniaxial negative thermal expansion in layered perovskites","datePublished":"2017-10-19T10:26:57+00:00","dateModified":"2017-10-19T10:26:57+00:00","mainEntityOfPage":{"@id":"https:\/\/senngroup.com\/the-origin-of-uniaxial-negative-thermal-expansion-in-layered-perovskites\/"},"wordCount":220,"commentCount":0,"publisher":{"@id":"https:\/\/senngroup.com\/#organization"},"image":{"@id":"https:\/\/senngroup.com\/the-origin-of-uniaxial-negative-thermal-expansion-in-layered-perovskites\/#primaryimage"},"thumbnailUrl":"https:\/\/senngroup.com\/wp-content\/uploads\/2017\/10\/Ablitt_npjComputationalMaterials.png","articleSection":["Ablitt","Publications"],"inLanguage":"en-US"},{"@type":"WebPage","@id":"https:\/\/senngroup.com\/the-origin-of-uniaxial-negative-thermal-expansion-in-layered-perovskites\/","url":"https:\/\/senngroup.com\/the-origin-of-uniaxial-negative-thermal-expansion-in-layered-perovskites\/","name":"The origin of uniaxial negative thermal expansion in layered perovskites - 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