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Title: Benchmarking density functional perturbation theory to enable high-throughput screening of materials for dielectric constant and refractive index

Journal Article · · Physical Review B
 [1];  [2];  [3];  [4];  [4];  [5];  [6]
  1. Stanford Univ., CA (United States). Dept. of Materials Science and Engineering
  2. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Energy Technologies Area; Illinois Inst. of Technology, Chicago, IL (United States). Dept. of Mechanical, Materials and Aerospace Engineering
  3. Univ. Catholique de Louvain, Louvain-la-Neuve (Belgium). Inst. of Condensed Matter and Nanosciences
  4. Volkswagen Group Research, Wolfsburg (Germany)
  5. Hearst Mining Memorial Building, Berkeley, CA (United States). Dept. of Materials Science and Engineering
  6. Stanford Univ., CA (United States). Dept. of Materials Science and Engineering, and Dept. of Mechanical Engineering
+ Show Author Affiliations

We demonstrate a high-throughput density functional perturbation theory (DFPT) methodology capable of screening compounds for their dielectric properties. The electronic and ionic dielectric tensors are calculated for 88 compounds, where the eigenvalues of the total dielectric tensors are compared with single crystal and polycrystalline experimental values reported in the literature. We find that GGA/PBE has a smaller mean average deviation from experiments (MARD=16.2%) when compared to LDA. The prediction accuracy of DFPT is lowest for compounds that exhibit complex structural relaxation effects (e.g., octahedra rotation in perovskites) and/or strong anharmonicity. Despite some discrepancies between DFPT results and reported experimental values, the high-throughput methodology is found to be useful in identifying interesting compounds by ranking. This is demonstrated by the high Spearman correlation factor (ρ=0.92). Finally, we demonstrate that DFPT provides a good estimate for the refractive index of a compound without calculating the frequency dependence of the dielectric matrix (MARD=5.7%).

Research Organization:
Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Grant/Contract Number:
AC02-05CH11231
OSTI ID:
1474927
Alternate ID(s):
OSTI ID: 1244784
Journal Information:
Physical Review B, Vol. 93, Issue 11; ISSN 2469-9950
Publisher:
American Physical Society (APS)Copyright Statement
Country of Publication:
United States
Language:
English
Citation Metrics:
Cited by: 39 works
Citation information provided by
Web of Science

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Cited By (7)

Predicting Thermal Properties of Crystals Using Machine Learning journal December 2019
Data-enabled structure–property mappings for lanthanide-activated inorganic scintillators journal February 2019
High-throughput computation and evaluation of raman spectra journal July 2019
High dielectric ternary oxides from crystal structure prediction and high-throughput screening journal March 2020
High-throughput screening of inorganic compounds for the discovery of novel dielectric and optical materials journal January 2017
First-principles investigation on anion order, electronic structure and dielectric properties of BaTaO 2 N journal January 2019
Dielectric and ferroic properties of metal halide perovskites journal January 2019

Figures / Tables (9)

FIG. 1(p. 3)figure FIG. 1
TABLE I(p. 3)table TABLE I
FIG. 2(p. 5)figure FIG. 2
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FIG. 3(p. 7)figure FIG. 3
TABLE III(p. 7)table TABLE III
FIG. 4(p. 8)figure FIG. 4
FIG. 5(p. 8)figure FIG. 5
TABLE IV(p. 9)table TABLE IV

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