Premium
Diagrammatic Separation of Different Crystal Structures of A 2 BX 4 Compounds Without Energy Minimization: A Pseudopotential Orbital Radii Approach
Author(s) -
Zhang Xiuwen,
Zunger Alex
Publication year - 2010
Publication title -
advanced functional materials
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 6.069
H-Index - 322
eISSN - 1616-3028
pISSN - 1616-301X
DOI - 10.1002/adfm.200901811
Subject(s) - atomic radius , radius , atom (system on chip) , electronegativity , materials science , pseudopotential , crystallography , energy minimization , crystal structure , crystal (programming language) , electronic structure , van der waals radius , atomic physics , molecular physics , physics , condensed matter physics , quantum mechanics , chemistry , molecule , van der waals force , computer security , computer science , programming language , embedded system
The A 2 BX 4 family of compounds manifest a wide range of physical properties, including transparent conductivity, ferromagnetism, and superconductivity. A 98% successful diagrammatic separation of the 44 different crystal structures of 688 oxide A 2 BX 4 compounds (96% for 266 oxide‐only) is described by plotting the total radius of the A atom R A versus the radius of the B atom R B for many A 2 BX 4 compounds of known structure types and seeking heuristically simple, straight boundaries in the R A versus R B plane that best separate the domains of different structure types. The radii are sums R A = R s (A) + R p (A) of the quantum‐mechanically calculated “orbital radii” R s ( R p ), rather than empirical radii or phenomenological electronegativity scales. These success rates using first‐principles orbital radii uniformly exceed the success rates using classic radii. Such maps afford a quick guess of the crystal structure of a yet unmade A 2 BX 4 compound by placing its atomic orbital radii on such maps and reading off its structure type.