Prediction of stable insulating intermetallic compounds
نویسندگان
چکیده
منابع مشابه
Prediction of stable insulating intermetallic compounds
We explore the stability of structure exhibiting hybridization gaps across a broad range of binary and ternary intermetallic compositions by means of band structure and total energy calculations. This search reveals previously unknown metal-based insulators, some with large gaps exceeding 1 eV, such as Al2Fe and Al4IrRe. We confirm large gaps using a hybrid density functional including exact ex...
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The synthesis of materials in high-pressure experiments has recently attracted increasing attention, especially since the discovery of record breaking superconducting temperatures in the sulfur-hydrogen and other hydrogen-rich systems. Commonly, the initial precursor in a high pressure experiment contains constituent elements that are known to form compounds at ambient conditions, however the d...
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ژورنال
عنوان ژورنال: Physical Review B
سال: 2013
ISSN: 1098-0121,1550-235X
DOI: 10.1103/physrevb.87.100201