High throughput exploration of ZrxSi1-xO2 dielectrics by evolutionary first-principles approaches

Jin Zhang, Qingfeng Zeng, Artem R. Oganov, Dong Dong, Yunfang Liu

Research output: Contribution to journalArticlepeer-review

7 Citations (Scopus)


The high throughput approaches aim to discover, screen and optimize materials in a cost-effective way and to shorten their time-to-market. However, computational approaches typically involve a combinatorial explosion problem, to deal with which, we adopted hybrid evolutionary algorithms together with first-principle calculations to explore possible stable and metastable crystal structures of ZrO2-SiO2 dielectrics. The calculation reproduced two already known structures (I41/amd-ZrSiO4and I41/a-ZrSiO4) and predicted two new thermodynamically metastable structures Zr3SiO8 (P43m) and ZrSi2O6 (P31m). At ambient pressure, the only thermodynamically stable zirconium silicate is I41/amd-ZrSiO4 (zircon). Dynamical stability of the new phases has been verified by phonon calculations, and their static dielectric constants are higher than that of the known phases of ZrSiO4. Band structure, density of state, electron localization function and Bader charges are presented and discussed. The new metastable structures are insulators with the DFT band gaps of 3.65 and 3.52 eV, respectively. Calculations show that P43m-Zr3SiO8 has high dielectric constant (∼20.7), high refractive index (∼2.4) and strong dispersion of light. Global optimization of the dielectric fitness (electric energy density) shows that among crystalline phases of ZrO2-SiO2, maximum occurs for I41/a-ZrSiO4.

Original languageEnglish
Pages (from-to)3549-3553
Number of pages5
JournalPhysics Letters A
Issue number47
Publication statusPublished - 7 Nov 2014
Externally publishedYes


  • Ab initio calculation
  • Crystal structure
  • Dielectric properties
  • Electronic materials
  • Optical properties


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