Open Access

Data for publication: How semiconducting are ferroelectrics: The fundamental, optical and transport gaps of Na0.5Bi0.5TiO3-BaTiO3 and NaNbO3

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optical and electrical data.xlsx (13.12 MB)
 GW_vasprun_dos_nbt_100.xml (140.6 MB)
 GW_vasprun_dos_nbt_111.xml (22.74 MB)

Date

2026-02-14

Type

Dataset

Authors

Klein, AndreasORCID 0000-0001-7463-1495
Hu, Pengcheng
Bein, NicoleORCID 0000-0003-3022-3283
Koruza, JurijORCID 0000-0002-0258-6709
Albe, Karsten
Amirabbasi, Mohammad
Volodin, Anton
Parhi, Chinmay Pardan
Rojac, TadejORCID 0000-0001-6163-3301
Malic, Barbara

Journal Title

Journal ISSN

Volume Title

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Abstract

Description

The data set contains 1. density of states from GW calculations of Na1/2Bi1/2TiO3 (xml format) 2. optical measurements of Na1/2Bi1/2TiO3-BaTiO3 3. temperature dependent conductivity data of 2 different Na1/2Bi1/2TiO3-BaTiO3 samples 4. temperature dependent conductivity data of an undoped and Ca-doped NaNbO3 samples 5. the fit curves of the temperature dependent conductivity data of the NaNbO3 samples in air sets 2-5 are contained in a single excel file on different sheets

Keywords

ferroelectric materials, band gap, polarons, excitons, conductivity, GW calculation, photoelectron spectroscopy

Citation

Identifier

https://tudatalib.ulb.tu-darmstadt.de/handle/tudatalib/5034

Endorsement

DFG Classification

4.32-01 Herstellung und Eigenschaften von Funktionsmaterialien
4.32-04 Computergestütztes Werkstoffdesign und Simulation von Werkstoffverhalten von atomistischer bis mikroskopischer Skala

Project(s)

DFG | SFB1548 | A02_Albe_SFB1548
DFG | SFB1548 | A02_Albe_SFB1548

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License

CC BY 4.0 - Attribution 4.0 International
Except where otherwise noted, this license is described as CC BY 4.0 - Attribution 4.0 International