Ab-initio simulations of coherent phonon-induced pumping of carriers in zirconium pentatelluride
Abstract Laser-driven coherent phonons can act as modulated strain fields and modify the adiabatic ground state topology of quantum materials. Here we use time-dependent first-principles and effective model calculations to simulate the effect of the coherent phonon induced by strong terahertz electr...
| Main Authors: | , , , , , , , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
Nature Portfolio
2023-10-01
|
| Series: | Communications Physics |
| Online Access: | https://doi.org/10.1038/s42005-023-01415-6 |
| _version_ | 1827710664022425600 |
|---|---|
| author | Tao Jiang Peter P. Orth Liang Luo Lin-Lin Wang Feng Zhang Cai-Zhuang Wang Jin Zhao Kai-Ming Ho Jigang Wang Yong-Xin Yao |
| author_facet | Tao Jiang Peter P. Orth Liang Luo Lin-Lin Wang Feng Zhang Cai-Zhuang Wang Jin Zhao Kai-Ming Ho Jigang Wang Yong-Xin Yao |
| author_sort | Tao Jiang |
| collection | DOAJ |
| description | Abstract Laser-driven coherent phonons can act as modulated strain fields and modify the adiabatic ground state topology of quantum materials. Here we use time-dependent first-principles and effective model calculations to simulate the effect of the coherent phonon induced by strong terahertz electric field on electronic carriers in the topological insulator ZrTe5. We show that a coherent A 1g Raman mode modulation can effectively pump carriers across the band gap, even though the phonon energy is about an order of magnitude smaller than the equilibrium band gap. We reveal the microscopic mechanism of this effect which occurs via Landau–Zener-Stückelberg tunneling of Bloch electrons in a narrow region in the Brillouin zone center where the transient energy gap closes when the system switches from strong to weak topological insulator. The quantum dynamics simulation results are in excellent agreement with recent pump-probe experiments in ZrTe5 at low temperature. |
| first_indexed | 2024-03-10T17:42:01Z |
| format | Article |
| id | doaj.art-b6b0b70bfbfc41c29921c20b4e12768d |
| institution | Directory Open Access Journal |
| issn | 2399-3650 |
| language | English |
| last_indexed | 2024-03-10T17:42:01Z |
| publishDate | 2023-10-01 |
| publisher | Nature Portfolio |
| record_format | Article |
| series | Communications Physics |
| spelling | doaj.art-b6b0b70bfbfc41c29921c20b4e12768d2023-11-20T09:40:18ZengNature PortfolioCommunications Physics2399-36502023-10-01611910.1038/s42005-023-01415-6Ab-initio simulations of coherent phonon-induced pumping of carriers in zirconium pentatellurideTao Jiang0Peter P. Orth1Liang Luo2Lin-Lin Wang3Feng Zhang4Cai-Zhuang Wang5Jin Zhao6Kai-Ming Ho7Jigang Wang8Yong-Xin Yao9Ames National Laboratory, U.S. Department of EnergyAmes National Laboratory, U.S. Department of EnergyAmes National Laboratory, U.S. Department of EnergyAmes National Laboratory, U.S. Department of EnergyAmes National Laboratory, U.S. Department of EnergyAmes National Laboratory, U.S. Department of EnergyICQD/Hefei National Laboratory for Physical Sciences at Microscale, and Key Laboratory of Strongly-Coupled Quantum Matter Physics, Chinese Academy of SciencesAmes National Laboratory, U.S. Department of EnergyAmes National Laboratory, U.S. Department of EnergyAmes National Laboratory, U.S. Department of EnergyAbstract Laser-driven coherent phonons can act as modulated strain fields and modify the adiabatic ground state topology of quantum materials. Here we use time-dependent first-principles and effective model calculations to simulate the effect of the coherent phonon induced by strong terahertz electric field on electronic carriers in the topological insulator ZrTe5. We show that a coherent A 1g Raman mode modulation can effectively pump carriers across the band gap, even though the phonon energy is about an order of magnitude smaller than the equilibrium band gap. We reveal the microscopic mechanism of this effect which occurs via Landau–Zener-Stückelberg tunneling of Bloch electrons in a narrow region in the Brillouin zone center where the transient energy gap closes when the system switches from strong to weak topological insulator. The quantum dynamics simulation results are in excellent agreement with recent pump-probe experiments in ZrTe5 at low temperature.https://doi.org/10.1038/s42005-023-01415-6 |
| spellingShingle | Tao Jiang Peter P. Orth Liang Luo Lin-Lin Wang Feng Zhang Cai-Zhuang Wang Jin Zhao Kai-Ming Ho Jigang Wang Yong-Xin Yao Ab-initio simulations of coherent phonon-induced pumping of carriers in zirconium pentatelluride Communications Physics |
| title | Ab-initio simulations of coherent phonon-induced pumping of carriers in zirconium pentatelluride |
| title_full | Ab-initio simulations of coherent phonon-induced pumping of carriers in zirconium pentatelluride |
| title_fullStr | Ab-initio simulations of coherent phonon-induced pumping of carriers in zirconium pentatelluride |
| title_full_unstemmed | Ab-initio simulations of coherent phonon-induced pumping of carriers in zirconium pentatelluride |
| title_short | Ab-initio simulations of coherent phonon-induced pumping of carriers in zirconium pentatelluride |
| title_sort | ab initio simulations of coherent phonon induced pumping of carriers in zirconium pentatelluride |
| url | https://doi.org/10.1038/s42005-023-01415-6 |
| work_keys_str_mv | AT taojiang abinitiosimulationsofcoherentphononinducedpumpingofcarriersinzirconiumpentatelluride AT peterporth abinitiosimulationsofcoherentphononinducedpumpingofcarriersinzirconiumpentatelluride AT liangluo abinitiosimulationsofcoherentphononinducedpumpingofcarriersinzirconiumpentatelluride AT linlinwang abinitiosimulationsofcoherentphononinducedpumpingofcarriersinzirconiumpentatelluride AT fengzhang abinitiosimulationsofcoherentphononinducedpumpingofcarriersinzirconiumpentatelluride AT caizhuangwang abinitiosimulationsofcoherentphononinducedpumpingofcarriersinzirconiumpentatelluride AT jinzhao abinitiosimulationsofcoherentphononinducedpumpingofcarriersinzirconiumpentatelluride AT kaimingho abinitiosimulationsofcoherentphononinducedpumpingofcarriersinzirconiumpentatelluride AT jigangwang abinitiosimulationsofcoherentphononinducedpumpingofcarriersinzirconiumpentatelluride AT yongxinyao abinitiosimulationsofcoherentphononinducedpumpingofcarriersinzirconiumpentatelluride |