#electronic structure

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9 papers match

cond-mat.mtrl-sci2026

Beyond Hexagonal Boron Nitride: First-Principles Study of Pentaoctite-BN and Pop-BN Monolayers

Victor M. S. da ConceiÃ§Ã£o, Erika N. Lima, Roberto H. Miwa +1

The paper uses first‑principles calculations to investigate two newly proposed non‑hexagonal boron nitride monolayers, pentaoctite‑BN and pop‑BN, showing they are metastable yet me…

#two-dimensional materials#boron nitride#first-principles calculations#electronic structure

cond-mat.str-el2026

Disentangling bulk and surface states in the electronic structure of PtBi $_{2}$ (0001)

Stefanie Suzanne Brinkman, Xin Liang Tan, Anders Christian Mathisen +13

The paper studies the electronic structure of PtBi2 (0001) surfaces, using ARPES and calculations to separate bulk bands from surface states on two surface terminations.

#electronic structure#surface states#bulk bands#angle-resolved photoemission spectroscopy

cond-mat.supr-con2026

Electronically Inactive Intercalated La $_{2}$ NiO $_{4}$ Layer in Superconducting La $_{5}$ Ni $_{3}$ O $_{11}$

Tianyang Xie, Yuxin Wang, Zhan Wang +2

The authors use density functional theory, Wannier tight‑binding, and slave‑boson calculations to show that the intercalated La₂NiO₄ layer in superconducting La₅Ni₃O₁₁ is insulatin…

#nickelates#ruddlesden-popper#superconductivity#electronic structure

cs.AI2026

A Density-Matrix Framework for Electronic-Structure Analysis of Functional-Group and Salt Effects in Lithium-Metal Electrolytes

Mingkang Liu, Huize Yu, Yanbin Gao +3

The paper introduces EMolStudio, an AI-driven density‑matrix framework that predicts electronic‑structure properties of lithium‑metal electrolyte molecules and their explicit Li⁺ s…

#electronic structure#lithium‑metal electrolytes#functional groups#machine learning

physics.chem-ph2026

Intriguing Electronic Structures of C8 and C12 Carbon Rings

Yi-Fan Yang, Di Liu, Zhong-Hua Cui +2

The paper investigates the ground and excited electronic states of C8 and C12 carbon rings, revealing a transition from polyynic double anti‑aromatic structures in the ground state…

#carbon rings#electronic structure#antiaromaticity#cumulenic

cond-mat.mes-hall2026

Ayan Mondal, Cristina Joseph, Bheema Lingam Chittari

The paper studies how anisotropic strain reshapes commensurate moiré superlattices and the electronic properties of twisted bilayer graphene, identifying both two‑dimensional and q…

#twisted bilayer graphene#anisotropic strain#moiré superlattices#electronic structure

#electronic structure

Beyond Hexagonal Boron Nitride: First-Principles Study of Pentaoctite-BN and Pop-BN Monolayers

Disentangling bulk and surface states in the electronic structure of PtBi2​(0001)

Electronically Inactive Intercalated La2​NiO4​ Layer in Superconducting La5​Ni3​O11​

A Density-Matrix Framework for Electronic-Structure Analysis of Functional-Group and Salt Effects in Lithium-Metal Electrolytes

Intriguing Electronic Structures of C8 and C12 Carbon Rings

Commensurate moirÃ© superlattices in anisotropically strained twisted bilayer graphene

Disentangling bulk and surface states in the electronic structure of PtBi $_{2}$ (0001)

Electronically Inactive Intercalated La $_{2}$ NiO $_{4}$ Layer in Superconducting La $_{5}$ Ni $_{3}$ O $_{11}$