{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,3,30]],"date-time":"2026-03-30T09:06:41Z","timestamp":1774861601185,"version":"3.50.1"},"reference-count":35,"publisher":"MDPI AG","issue":"11","license":[{"start":{"date-parts":[[2023,11,17]],"date-time":"2023-11-17T00:00:00Z","timestamp":1700179200000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"name":"University of Limpopo"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Computation"],"abstract":"<jats:p>A full potential all-electron density functional method within generalized gradient approximation is used herein to investigate correlations of the electronic, elastic and thermo-electric transport properties of cubic copper sulphide and copper selenide. The electronic band structure and density of states suggest a metallic behaviour with a zero-energy band gap for both materials. Elastic property calculations suggest stiff materials, with bulk to shear modulus ratios of 0.35 and 0.44 for Cu2S and Cu2Se, respectively. Thermo-electric transport properties were estimated using the Boltzmann transport approach. The Seebeck coefficient, electrical conductivity, thermal conductivity and power factor all suggest a potential p-type conductivity for \u03b1-Cu2S and n-type conductivity for \u03b1-Cu2Se.<\/jats:p>","DOI":"10.3390\/computation11110233","type":"journal-article","created":{"date-parts":[[2023,11,17]],"date-time":"2023-11-17T09:10:38Z","timestamp":1700212238000},"page":"233","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":6,"title":["Correlations of the Electronic, Elastic and Thermo-Electric Properties of Alpha Copper Sulphide and Selenide"],"prefix":"10.3390","volume":"11","author":[{"given":"Moshibudi","family":"Ramoshaba","sequence":"first","affiliation":[{"name":"Department of Physics, University of Limpopo, University Road, Mankweng, Polokwane 0727, South Africa"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-4681-9754","authenticated-orcid":false,"given":"Thuto","family":"Mosuang","sequence":"additional","affiliation":[{"name":"Department of Physics, University of Limpopo, University Road, Mankweng, Polokwane 0727, South Africa"}]}],"member":"1968","published-online":{"date-parts":[[2023,11,17]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"101965","DOI":"10.1016\/j.surfin.2022.101965","article-title":"Structural, morphological and thermoelectric properties of copper deficient and excessive Cu2\u2212xS nanoparticles with (x = 0\u20130.3)","volume":"30","author":"Ashfaq","year":"2022","journal-title":"Surf. 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