Mott Transition in the Hubbard Model on Anisotropic Honeycomb Lattice with Implications for Strained Graphene: Gutzwiller Variational Study
The modification of interatomic distances due to high pressure leads to exotic phenomena, including metallicity, superconductivity and magnetism, observed in materials not showing such properties in normal conditions. In two-dimensional crystals, such as graphene, atomic bond lengths can be modified...
| Main Authors: | , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
MDPI AG
2023-01-01
|
| Series: | International Journal of Molecular Sciences |
| Subjects: | |
| Online Access: | https://www.mdpi.com/1422-0067/24/2/1509 |
| _version_ | 1797441196872695808 |
|---|---|
| author | Grzegorz Rut Maciej Fidrysiak Danuta Goc-Jagło Adam Rycerz |
| author_facet | Grzegorz Rut Maciej Fidrysiak Danuta Goc-Jagło Adam Rycerz |
| author_sort | Grzegorz Rut |
| collection | DOAJ |
| description | The modification of interatomic distances due to high pressure leads to exotic phenomena, including metallicity, superconductivity and magnetism, observed in materials not showing such properties in normal conditions. In two-dimensional crystals, such as graphene, atomic bond lengths can be modified by more than 10 percent by applying in-plane strain, i.e., without generating high pressure in the bulk. In this work, we study the strain-induced Mott transition on a honeycomb lattice by using computationally inexpensive techniques, including the Gutzwiller Wave Function (GWF) and different variants of Gutzwiller Approximation (GA), obtaining the lower and upper bounds for the critical Hubbard repulsion (<i>U</i>) of electrons. For uniaxial strain in the armchair direction, the band gap is absent, and electron correlations play a dominant role. A significant reduction in the critical Hubbard <i>U</i> is predicted. Model considerations are mapped onto the tight-binding Hamiltonian for monolayer graphene by the auxiliary Su–Schrieffer–Heeger model for acoustic phonons, assuming zero stress in the direction perpendicular to the strain applied. Our results suggest that graphene, although staying in the semimetallic phase even for extremely high uniaxial strains, may show measurable signatures of electron correlations, such as the band narrowing and the reduction in double occupancies. |
| first_indexed | 2024-03-09T12:19:32Z |
| format | Article |
| id | doaj.art-16306971f2e6422f94146d203c62a008 |
| institution | Directory Open Access Journal |
| issn | 1661-6596 1422-0067 |
| language | English |
| last_indexed | 2024-03-09T12:19:32Z |
| publishDate | 2023-01-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | International Journal of Molecular Sciences |
| spelling | doaj.art-16306971f2e6422f94146d203c62a0082023-11-30T22:41:33ZengMDPI AGInternational Journal of Molecular Sciences1661-65961422-00672023-01-01242150910.3390/ijms24021509Mott Transition in the Hubbard Model on Anisotropic Honeycomb Lattice with Implications for Strained Graphene: Gutzwiller Variational StudyGrzegorz Rut0Maciej Fidrysiak1Danuta Goc-Jagło2Adam Rycerz3Institute for Theoretical Physics, Jagiellonian University, Łojasiewicza 11, PL-30348 Kraków, PolandInstitute for Theoretical Physics, Jagiellonian University, Łojasiewicza 11, PL-30348 Kraków, PolandInstitute for Theoretical Physics, Jagiellonian University, Łojasiewicza 11, PL-30348 Kraków, PolandInstitute for Theoretical Physics, Jagiellonian University, Łojasiewicza 11, PL-30348 Kraków, PolandThe modification of interatomic distances due to high pressure leads to exotic phenomena, including metallicity, superconductivity and magnetism, observed in materials not showing such properties in normal conditions. In two-dimensional crystals, such as graphene, atomic bond lengths can be modified by more than 10 percent by applying in-plane strain, i.e., without generating high pressure in the bulk. In this work, we study the strain-induced Mott transition on a honeycomb lattice by using computationally inexpensive techniques, including the Gutzwiller Wave Function (GWF) and different variants of Gutzwiller Approximation (GA), obtaining the lower and upper bounds for the critical Hubbard repulsion (<i>U</i>) of electrons. For uniaxial strain in the armchair direction, the band gap is absent, and electron correlations play a dominant role. A significant reduction in the critical Hubbard <i>U</i> is predicted. Model considerations are mapped onto the tight-binding Hamiltonian for monolayer graphene by the auxiliary Su–Schrieffer–Heeger model for acoustic phonons, assuming zero stress in the direction perpendicular to the strain applied. Our results suggest that graphene, although staying in the semimetallic phase even for extremely high uniaxial strains, may show measurable signatures of electron correlations, such as the band narrowing and the reduction in double occupancies.https://www.mdpi.com/1422-0067/24/2/1509grapheneelectron correlationsGutzwiller approximation |
| spellingShingle | Grzegorz Rut Maciej Fidrysiak Danuta Goc-Jagło Adam Rycerz Mott Transition in the Hubbard Model on Anisotropic Honeycomb Lattice with Implications for Strained Graphene: Gutzwiller Variational Study International Journal of Molecular Sciences graphene electron correlations Gutzwiller approximation |
| title | Mott Transition in the Hubbard Model on Anisotropic Honeycomb Lattice with Implications for Strained Graphene: Gutzwiller Variational Study |
| title_full | Mott Transition in the Hubbard Model on Anisotropic Honeycomb Lattice with Implications for Strained Graphene: Gutzwiller Variational Study |
| title_fullStr | Mott Transition in the Hubbard Model on Anisotropic Honeycomb Lattice with Implications for Strained Graphene: Gutzwiller Variational Study |
| title_full_unstemmed | Mott Transition in the Hubbard Model on Anisotropic Honeycomb Lattice with Implications for Strained Graphene: Gutzwiller Variational Study |
| title_short | Mott Transition in the Hubbard Model on Anisotropic Honeycomb Lattice with Implications for Strained Graphene: Gutzwiller Variational Study |
| title_sort | mott transition in the hubbard model on anisotropic honeycomb lattice with implications for strained graphene gutzwiller variational study |
| topic | graphene electron correlations Gutzwiller approximation |
| url | https://www.mdpi.com/1422-0067/24/2/1509 |
| work_keys_str_mv | AT grzegorzrut motttransitioninthehubbardmodelonanisotropichoneycomblatticewithimplicationsforstrainedgraphenegutzwillervariationalstudy AT maciejfidrysiak motttransitioninthehubbardmodelonanisotropichoneycomblatticewithimplicationsforstrainedgraphenegutzwillervariationalstudy AT danutagocjagło motttransitioninthehubbardmodelonanisotropichoneycomblatticewithimplicationsforstrainedgraphenegutzwillervariationalstudy AT adamrycerz motttransitioninthehubbardmodelonanisotropichoneycomblatticewithimplicationsforstrainedgraphenegutzwillervariationalstudy |