First-principles electronic structure investigation of HgBa2Can−1CunO2n+2+x with the SCAN density functional
We perform first-principles calculations to study the electronic structure of HgBa2Can−1CunO2n+2+x copper oxides up to n = 6 for the undoped parent compound (x = 0) and up to n = 3 for the doped compound (x > 0) by means of the strongly constrained and appropriately normed (SCAN) density functio...
| Main Authors: | , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
AIP Publishing LLC
2022-10-01
|
| Series: | AIP Advances |
| Online Access: | http://dx.doi.org/10.1063/5.0098554 |