웹1994년 7월 1일 · Journal of Alloys and Compounds, 209 (1994) 159-165 159 JALCOM 1095 Electronic structure of lithium-based antiperovskite hydrides Emilio Orgaz and Mich~le Gupta lnstitut de Science des Matdriaux, URA 446, b(tt. 415, Universitd de Paris-Sud, 91405 Orsay C~dex (France) (Received November 11, 1993) Abstract We have studied theoretically the … 웹The structural, mechanical, electronic, optical, and dynamical properties of BaLiF3, BaLiH3, and SrLiH3 cubic perovskite materials are theoretically investigated by using first principles ...
The mechanical, electronic and optical properties of KH under …
웹Materials Research Express PAPER,QYHVWLJDWLRQRIVWUXFWXUDO PHFKDQLFDO HOHFWURQLF RSWLFDO DQGG\QDPLFDOSURSHUWLHVRIFXELF%D/L) %D/L+ … 웹Tasks (calculations) with bold text have the lowest final energy per atom output amongst all tasks with the same task type for this material. These "blessed" tasks are used for higher-level analysis. The VASP user-specific input and output files for these "blessed" tasks can be downloaded from NOMAD. NOMAD is an open material science data sharing platform … coffret pas cher
First principles study of the electronic and optical properties of …
웹Materials Research Express PAPER,QYHVWLJDWLRQRIVWUXFWXUDO PHFKDQLFDO HOHFWURQLF RSWLFDO DQGG\QDPLFDOSURSHUWLHVRIFXELF%D/L) %D/L+ DQG6U/L+ To cite this article: Battal G Yalcin et al 2016 Mater. Res. Express 3 036301 View the article online for updates and enhancements. 웹The structural, mechanical, electronic, optical, and dynamical properties of BaLiF3, BaLiH3, and SrLiH3 cubic perovskite materials are theoretically investigated by using first principles … 웹Despite the interest in (anti-)perovskites and diverse hydrides as hydride conductors and all-solid-state battery materials, little experimental evidence on anion diffusion in these compounds is available. Herein, we use neutron diffraction at high temperatures to discover pathways and estimate activation barriers of anion migration in mechanosynthesized … coffre toyota yaris 3