Unfolding spinor wave functions and expectation values of general operators: Introducing the unfolding-density operator
We show that the spectral weights WmK⃗ (k⃗ ) used for the unfolding of two-component spinor eigenstates ∣∣ψSCmK⃗ ⟩=|α⟩|ψSCmK⃗ ,α⟩+|β⟩|ψSCmK⃗ ,β⟩ can be decomposed as the sum of the partial spectral weights WμmK⃗ (k⃗ ) calculated for each component μ=α,β independently, effortlessly turning a possibly...
| Published in: | Physical Review B Vol. 91, № 4. P. 041116-1-041116-5 |
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| Other Authors: | , , , |
| Format: | Article |
| Language: | English |
| Subjects: | |
| Online Access: | http://vital.lib.tsu.ru/vital/access/manager/Repository/vtls:000553104 Перейти в каталог НБ ТГУ |
| Summary: | We show that the spectral weights WmK⃗ (k⃗ ) used for the unfolding of two-component spinor eigenstates ∣∣ψSCmK⃗ ⟩=|α⟩|ψSCmK⃗ ,α⟩+|β⟩|ψSCmK⃗ ,β⟩ can be decomposed as the sum of the partial spectral weights WμmK⃗ (k⃗ ) calculated for each component μ=α,β independently, effortlessly turning a possibly complicated problem involving two coupled quantities into two independent problems of easy solution. Furthermore, we define the unfolding-density operator ρˆK⃗ (k⃗ ;ɛ), which unfolds the primitive cell expectation values φpc(k⃗ ;ɛ) of any arbitrary operator φˆ according to φpc(k⃗ ;ɛ)=Tr(ρˆK⃗ (k⃗ ;ɛ)φˆ). As a proof of concept, we apply the method to obtain the unfolded band structures, as well as the expectation values of the Pauli spin matrices, for prototypical physical systems described by two-component spinor eigenfunctions. |
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| Bibliography: | Библиогр.: 34 назв. |
| ISSN: | 1098-0121 |