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Data mining is a recognized predictive tool in a variety of areas ranging from bioinformatics and drug design to crystal structure prediction. In the present study, an electronic structure implementation has been combined with structural data from the Inorganic Crystal Structure Database to generate results for highly accelerated electronic structure calculations of about 22,000 inorganic compounds. It is shown how data mining algorithms employed on the database can identify new functional materials with desired materials properties, resulting in a prediction of 136 novel materials with potential for use as detector materials for ionizing radiation. The methodology behind the automatized ab-initio approach is presented, results are tabulated and a version of the complete database is made available at the internet web site http://gurka.fysik.uu.se/ESP/ (Ref.1).
The strain effect on electronic structure and thermoelectric properties of Higher Manganese Silicides (HMSs) Mn4Si7 was studied using Density Functional Theory (DFT) and through solving Boltzman Transport Equation (BTE). We found that the tensile str
In this paper we utilize techniques from the theory of non-linear dynamical systems to define a notion of embedding threshold estimators. More specifically we use delay-coordinates embeddings of sets of coefficients of the measured signal (in some ch
The electronic structure of surfaces plays a key role in the properties of quantum devices. However, surfaces are also the most challenging to simulate and engineer. Here, we study the electronic structure of InAs(001), InAs(111), and InSb(110) surfa
We introduce a simple but efficient electronic fitness function (EFF) that describes the electronic aspect of the thermoelectric performance. This EFF finds materials that overcome the inverse relationship between $sigma$ and $S$ based on the complex
Automated computational materials science frameworks rapidly generate large quantities of materials data useful for accelerated materials design. We have extended the data oriented AFLOW-repository API (Application-Program-Interface, as described in