Himanshu Joshi, Amel Laref, Andre Yvaz, Dibya Prakash Rai
{"title":"Phase Transition and Magnetic Suppression in Heusler Alloy IrMnAl","authors":"Himanshu Joshi, Amel Laref, Andre Yvaz, Dibya Prakash Rai","doi":"10.1002/adts.202401151","DOIUrl":null,"url":null,"abstract":"This study conducts a comprehensive first-principles investigation of the IrMnAl Heusler alloy, highlighting its magnetic properties and assessing the effects of pressure-induced phase shift. The limitation of Generalized Gradient Approximation (GGA) in accurately representing the magnetic behaviour of the compound is addressed by employing the GGA+U (Hubbard potential) approach, which more effectively captures the electronic features. At 5.6 GPa pressure, a novel structural phase transition from the cubic F <span data-altimg=\"/cms/asset/03b5a942-f1c0-4fea-8cc1-fdb6b713e67b/adts202401151-math-0001.png\"></span><mjx-container ctxtmenu_counter=\"2\" ctxtmenu_oldtabindex=\"1\" jax=\"CHTML\" role=\"application\" sre-explorer- style=\"font-size: 103%; position: relative;\" tabindex=\"0\"><mjx-math aria-hidden=\"true\" location=\"graphic/adts202401151-math-0001.png\"><mjx-semantics><mjx-mover data-semantic-children=\"0,1\" data-semantic- data-semantic-role=\"integer\" data-semantic-speech=\"ModifyingAbove 4 With bar\" data-semantic-type=\"overscore\"><mjx-over style=\"padding-bottom: 0.105em; margin-bottom: -0.544em;\"><mjx-mo data-semantic- data-semantic-parent=\"2\" data-semantic-role=\"overaccent\" data-semantic-type=\"operator\"><mjx-stretchy-h style=\"width: 0.5em;\"><mjx-ext><mjx-c></mjx-c></mjx-ext></mjx-stretchy-h></mjx-mo></mjx-over><mjx-base><mjx-mn data-semantic-annotation=\"clearspeak:simple\" data-semantic-font=\"normal\" data-semantic- data-semantic-parent=\"2\" data-semantic-role=\"integer\" data-semantic-type=\"number\"><mjx-c></mjx-c></mjx-mn></mjx-base></mjx-mover></mjx-semantics></mjx-math><mjx-assistive-mml display=\"inline\" unselectable=\"on\"><math altimg=\"urn:x-wiley:25130390:media:adts202401151:adts202401151-math-0001\" display=\"inline\" location=\"graphic/adts202401151-math-0001.png\" xmlns=\"http://www.w3.org/1998/Math/MathML\"><semantics><mover accent=\"true\" data-semantic-=\"\" data-semantic-children=\"0,1\" data-semantic-role=\"integer\" data-semantic-speech=\"ModifyingAbove 4 With bar\" data-semantic-type=\"overscore\"><mn data-semantic-=\"\" data-semantic-annotation=\"clearspeak:simple\" data-semantic-font=\"normal\" data-semantic-parent=\"2\" data-semantic-role=\"integer\" data-semantic-type=\"number\">4</mn><mo data-semantic-=\"\" data-semantic-parent=\"2\" data-semantic-role=\"overaccent\" data-semantic-type=\"operator\">¯</mo></mover>$\\bar{4}$</annotation></semantics></math></mjx-assistive-mml></mjx-container> 3 m, to the P <span data-altimg=\"/cms/asset/ce425669-921e-4381-ad0a-13fc6ce2a3b7/adts202401151-math-0002.png\"></span><mjx-container ctxtmenu_counter=\"3\" ctxtmenu_oldtabindex=\"1\" jax=\"CHTML\" role=\"application\" sre-explorer- style=\"font-size: 103%; position: relative;\" tabindex=\"0\"><mjx-math aria-hidden=\"true\" location=\"graphic/adts202401151-math-0002.png\"><mjx-semantics><mjx-mover data-semantic-children=\"0,1\" data-semantic- data-semantic-role=\"integer\" data-semantic-speech=\"ModifyingAbove 4 With bar\" data-semantic-type=\"overscore\"><mjx-over style=\"padding-bottom: 0.105em; margin-bottom: -0.544em;\"><mjx-mo data-semantic- data-semantic-parent=\"2\" data-semantic-role=\"overaccent\" data-semantic-type=\"operator\"><mjx-stretchy-h style=\"width: 0.5em;\"><mjx-ext><mjx-c></mjx-c></mjx-ext></mjx-stretchy-h></mjx-mo></mjx-over><mjx-base><mjx-mn data-semantic-annotation=\"clearspeak:simple\" data-semantic-font=\"normal\" data-semantic- data-semantic-parent=\"2\" data-semantic-role=\"integer\" data-semantic-type=\"number\"><mjx-c></mjx-c></mjx-mn></mjx-base></mjx-mover></mjx-semantics></mjx-math><mjx-assistive-mml display=\"inline\" unselectable=\"on\"><math altimg=\"urn:x-wiley:25130390:media:adts202401151:adts202401151-math-0002\" display=\"inline\" location=\"graphic/adts202401151-math-0002.png\" xmlns=\"http://www.w3.org/1998/Math/MathML\"><semantics><mover accent=\"true\" data-semantic-=\"\" data-semantic-children=\"0,1\" data-semantic-role=\"integer\" data-semantic-speech=\"ModifyingAbove 4 With bar\" data-semantic-type=\"overscore\"><mn data-semantic-=\"\" data-semantic-annotation=\"clearspeak:simple\" data-semantic-font=\"normal\" data-semantic-parent=\"2\" data-semantic-role=\"integer\" data-semantic-type=\"number\">4</mn><mo data-semantic-=\"\" data-semantic-parent=\"2\" data-semantic-role=\"overaccent\" data-semantic-type=\"operator\">¯</mo></mover>$\\bar{4}$</annotation></semantics></math></mjx-assistive-mml></mjx-container> 3 m space group is observed. The calculated Curie temperature, combined with the analysis of Mn-Mn exchange interaction, sheds light on the weak ferromagnetism observed in the new phase of the compound.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"44 1","pages":""},"PeriodicalIF":2.9000,"publicationDate":"2024-12-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Advanced Theory and Simulations","FirstCategoryId":"5","ListUrlMain":"https://doi.org/10.1002/adts.202401151","RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q1","JCRName":"MULTIDISCIPLINARY SCIENCES","Score":null,"Total":0}
引用次数: 0
Abstract
This study conducts a comprehensive first-principles investigation of the IrMnAl Heusler alloy, highlighting its magnetic properties and assessing the effects of pressure-induced phase shift. The limitation of Generalized Gradient Approximation (GGA) in accurately representing the magnetic behaviour of the compound is addressed by employing the GGA+U (Hubbard potential) approach, which more effectively captures the electronic features. At 5.6 GPa pressure, a novel structural phase transition from the cubic F 3 m, to the P 3 m space group is observed. The calculated Curie temperature, combined with the analysis of Mn-Mn exchange interaction, sheds light on the weak ferromagnetism observed in the new phase of the compound.
期刊介绍：
Advanced Theory and Simulations is an interdisciplinary, international, English-language journal that publishes high-quality scientific results focusing on the development and application of theoretical methods, modeling and simulation approaches in all natural science and medicine areas, including:
materials, chemistry, condensed matter physics
engineering, energy
life science, biology, medicine
atmospheric/environmental science, climate science
planetary science, astronomy, cosmology
method development, numerical methods, statistics
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