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It is known that pressure is a useful tool to promote the reaction between two different elements by modifying their electronic structure significantly. Here, we predict the formation of four K\u2013Cu compounds (K3Cu2, K2Cu, K5Cu2, and K3Cu) under moderate pressure through unbiased structure search and first-principles calculations. Among all predicted structures, the simulated x-ray diffraction pattern of K3Cu2 perfectly matches a K\u2013Cu compound synthesized in 2004. Further simulations indicate that the K\u2013Cu compounds exhibit diverse structural features with novel forms of Cu aggregations, including Cu dimers, linear and zigzag Cu chains, and Cu-centered polyhedrons. Analysis of the electronic structure reveals that Cu atoms behave as anions to accept electrons from K atoms through fully filling 4s orbitals and partially extending 4p orbitals. Covalent Cu\u2013Cu interaction is found in these compounds, which is associated with the sp hybridizations. These results provide insights into the understanding of the phase diversity of alkali\/alkaline earth and metal systems.<\/jats:p>","DOI":"10.1063\/5.0045606","type":"journal-article","created":{"date-parts":[[2021,4,5]],"date-time":"2021-04-05T10:01:00Z","timestamp":1617616860000},"update-policy":"https:\/\/doi.org\/10.1063\/aip-crossmark-policy-page","source":"Crossref","is-referenced-by-count":8,"title":["Potassium-activated anionic copper and covalent Cu\u2013Cu bonding in compressed K\u2013Cu compounds"],"prefix":"10.1063","volume":"154","author":[{"given":"Xuyan","family":"Cao","sequence":"first","affiliation":[{"name":"State Key Laboratory of Metastable Materials Science and Technology, College of Material Science and Engineering, Yanshan University 1 , Qinhuangdao 066004, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Biao","family":"Wan","sequence":"additional","affiliation":[{"name":"Key Laboratory of Material Physics, Ministry of Education, School of Physics and Microelectronics, Zhengzhou University 2 , Zhengzhou 450001, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Hanyu","family":"Liu","sequence":"additional","affiliation":[{"name":"State Key Laboratory of Superhard Materials and International Center for Computational Method and Software, College of Physics, Jilin University 3 , Changchun 130012, China"},{"name":"Key Laboratory of Physics and Technology for Advanced Batteries (Ministry of Education), College of Physics, Jilin University 4 , Changchun 130012, China"},{"name":"International Center of Future Science, Jilin University 5 , Changchun 130012, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-3280-0312","authenticated-orcid":false,"given":"Lailei","family":"Wu","sequence":"additional","affiliation":[{"name":"State Key Laboratory of Metastable Materials Science and Technology, College of Material Science and Engineering, Yanshan University 1 , Qinhuangdao 066004, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-1972-5055","authenticated-orcid":false,"given":"Yansun","family":"Yao","sequence":"additional","affiliation":[{"name":"Department of Physics and Engineering Physics, University of Saskatchewan 6 , Saskatoon, Saskatchewan S7N 5E2, Canada"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-0466-8564","authenticated-orcid":false,"given":"Huiyang","family":"Gou","sequence":"additional","affiliation":[{"name":"Center for High Pressure Science and Technology Advanced Research 7 , Beijing 100094, China"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"317","published-online":{"date-parts":[[2021,4,5]]},"reference":[{"key":"2023080808115110200_c1","doi-asserted-by":"publisher","first-page":"215","DOI":"10.1038\/152215a0","volume":"152","year":"1943","journal-title":"Nature"},{"key":"2023080808115110200_c2","doi-asserted-by":"publisher","first-page":"143","DOI":"10.1002\/zaac.19613100304","volume":"310","year":"1961","journal-title":"Z. 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