Electronic, Optical, Mechanical and Lattice Dynamical Properties of MgBi<sub>2</sub>O<sub>6</sub>: A First-Principles Study
Electronic structure, optical, mechanical, and lattice dynamical properties of the tetragonal MgBi<sub>2</sub>O<sub>6</sub> are studied using a first-principles method. The band gap of MgBi<sub>2</sub>O<sub>6</sub> calculated from the PBE0 hybrid funct...
| Published in: | Applied Sciences |
|---|---|
| Main Authors: | , , , |
| Format: | Article |
| Language: | English |
| Published: |
MDPI AG
2019-03-01
|
| Subjects: | |
| Online Access: | https://www.mdpi.com/2076-3417/9/7/1267 |
| _version_ | 1857113271081893888 |
|---|---|
| author | Lin Liu Dianhui Wang Yan Zhong Chaohao Hu |
| author_facet | Lin Liu Dianhui Wang Yan Zhong Chaohao Hu |
| author_sort | Lin Liu |
| collection | DOAJ |
| container_title | Applied Sciences |
| description | Electronic structure, optical, mechanical, and lattice dynamical properties of the tetragonal MgBi<sub>2</sub>O<sub>6</sub> are studied using a first-principles method. The band gap of MgBi<sub>2</sub>O<sub>6</sub> calculated from the PBE0 hybrid functional method is about 1.62 eV and agrees well with the experimental value. The calculations on elastic constants show that MgBi<sub>2</sub>O<sub>6</sub> exhibits mechanical stability and strong elastic anisotropy. The detailed analysis of calculated optical parameters and effective masses clearly indicate that MgBi<sub>2</sub>O<sub>6</sub> has strong optical response in the visible light region and high separation efficiency of photoinduced electrons and holes. |
| format | Article |
| id | doaj-art-ba29dd1539e24c19bbc5182bdd37c683 |
| institution | Directory of Open Access Journals |
| issn | 2076-3417 |
| language | English |
| publishDate | 2019-03-01 |
| publisher | MDPI AG |
| record_format | Article |
| spelling | doaj-art-ba29dd1539e24c19bbc5182bdd37c6832025-08-19T19:11:41ZengMDPI AGApplied Sciences2076-34172019-03-0197126710.3390/app9071267app9071267Electronic, Optical, Mechanical and Lattice Dynamical Properties of MgBi<sub>2</sub>O<sub>6</sub>: A First-Principles StudyLin Liu0Dianhui Wang1Yan Zhong2Chaohao Hu3School of Materials Science and Engineering, Guilin University of Electronic Technology, Guilin 541004, ChinaSchool of Materials Science and Engineering, Guilin University of Electronic Technology, Guilin 541004, ChinaSchool of Materials Science and Engineering, Guilin University of Electronic Technology, Guilin 541004, ChinaSchool of Materials Science and Engineering, Guilin University of Electronic Technology, Guilin 541004, ChinaElectronic structure, optical, mechanical, and lattice dynamical properties of the tetragonal MgBi<sub>2</sub>O<sub>6</sub> are studied using a first-principles method. The band gap of MgBi<sub>2</sub>O<sub>6</sub> calculated from the PBE0 hybrid functional method is about 1.62 eV and agrees well with the experimental value. The calculations on elastic constants show that MgBi<sub>2</sub>O<sub>6</sub> exhibits mechanical stability and strong elastic anisotropy. The detailed analysis of calculated optical parameters and effective masses clearly indicate that MgBi<sub>2</sub>O<sub>6</sub> has strong optical response in the visible light region and high separation efficiency of photoinduced electrons and holes.https://www.mdpi.com/2076-3417/9/7/1267MgBi<sub>2</sub>O<sub>6</sub>optical propertiesmechanical anisotropylattice dynamicsfirst-principles calculations |
| spellingShingle | Lin Liu Dianhui Wang Yan Zhong Chaohao Hu Electronic, Optical, Mechanical and Lattice Dynamical Properties of MgBi<sub>2</sub>O<sub>6</sub>: A First-Principles Study MgBi<sub>2</sub>O<sub>6</sub> optical properties mechanical anisotropy lattice dynamics first-principles calculations |
| title | Electronic, Optical, Mechanical and Lattice Dynamical Properties of MgBi<sub>2</sub>O<sub>6</sub>: A First-Principles Study |
| title_full | Electronic, Optical, Mechanical and Lattice Dynamical Properties of MgBi<sub>2</sub>O<sub>6</sub>: A First-Principles Study |
| title_fullStr | Electronic, Optical, Mechanical and Lattice Dynamical Properties of MgBi<sub>2</sub>O<sub>6</sub>: A First-Principles Study |
| title_full_unstemmed | Electronic, Optical, Mechanical and Lattice Dynamical Properties of MgBi<sub>2</sub>O<sub>6</sub>: A First-Principles Study |
| title_short | Electronic, Optical, Mechanical and Lattice Dynamical Properties of MgBi<sub>2</sub>O<sub>6</sub>: A First-Principles Study |
| title_sort | electronic optical mechanical and lattice dynamical properties of mgbi sub 2 sub o sub 6 sub a first principles study |
| topic | MgBi<sub>2</sub>O<sub>6</sub> optical properties mechanical anisotropy lattice dynamics first-principles calculations |
| url | https://www.mdpi.com/2076-3417/9/7/1267 |
| work_keys_str_mv | AT linliu electronicopticalmechanicalandlatticedynamicalpropertiesofmgbisub2subosub6subafirstprinciplesstudy AT dianhuiwang electronicopticalmechanicalandlatticedynamicalpropertiesofmgbisub2subosub6subafirstprinciplesstudy AT yanzhong electronicopticalmechanicalandlatticedynamicalpropertiesofmgbisub2subosub6subafirstprinciplesstudy AT chaohaohu electronicopticalmechanicalandlatticedynamicalpropertiesofmgbisub2subosub6subafirstprinciplesstudy |