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Magnetic Order from First-Principles Linear Response
Yaroslav Zhumagulov, Emiliano Cruz-Aranda, Denis Kochan +1
The magnetic order of a material is usually predicted by comparing the energies of trial spin configurations, a strategy that cannot reach orders outside the chosen set and rapidly…
Displacement-field-driven reconstruction of low energy transport in few-layer PtSe2
Xiao Liu, Yaroslav Zhumagulov, Yuang Jie +9
In layered semiconductors, a perpendicular displacement field generates an interlayer potential difference that competes with interlayer hybridization, modifying both the band gap…
Coupling between CaWO phonons and Er dopants
Mikhael T. Sayat, Federico Pisani, Hin Lok Chang +8
We investigate the lattice dynamics of CaWO, a promising host crystal for erbium-based quantum memories, using inelastic neutron scattering together with density-functional per…
Energy-Transfer-Enhanced Emission and Quantum Sensing of VB- Defects in hBN-PbI2 Heterostructures
Eveline Mayner, Yaroslav Zhumagulov, Cristian de Giorgio +6
Spin defects in two-dimensional materials hold significant potential for quantum information technologies and sensing applications. The negatively charged boron vacancy (VB-) in he…
A Predictive Theory of Electrochemical Ostwald Ripening for Electrodeposited Lithium Metal
Hanning Zhang, Oleg V. Yazyev, Ruslan Yamaletdinov
Electrode morphology critically determines the stability and efficiency of lithium metal anodes, yet no predictive framework has explained how measurable parameters control deposit…
Magnetoresistance in ZrSi ( S, Se, Te) nodal-line semimetals
ShengNan Zhang, Oleg V. Yazyev
We present a comprehensive first-principles study of the magnetoresistance in ZrSi ( S, Se, Te) topological nodal-line semimetals. Our study demonstrates that all primary fe…
Diversity of Radial Spin Textures in Chiral Materials
Daniel Gosálbez-Martínez, Alberto Crepaldi, Oleg V. Yazyev
We introduce a classification of the radial spin textures in momentum space that emerge at high-symmetry points in crystals characterized by non-polar chiral point groups (, $…
Fully relativistic /Bethe-Salpeter calculations in BerkeleyGW: implementation, symmetries, benchmarking, and performance
Bradford A. Barker, Jack Deslippe, Johannes Lischner +5
Computing the quasiparticle bandstructure and Bethe-Salpeter Equation (BSE) absorption spectra for materials with spin-orbit coupling has commonly been done by treating c…
Giant Chern number of a Weyl nodal surface without upper limit
Junzhang Ma, S. -N. Zhang, J. P. Song +15
Weyl nodes can be classified into zero-dimensional (0D) Weyl points (WPs), 1D Weyl nodal lines (WNL) and 2D Weyl nodal surfaces (WNS), which possess finite Chern numbers. Up to dat…
Unusual phase transition of layer-stacked borophene under pressure
Xiao-Ji Weng, QuanSheng Wu, Xi Shao +6
The 8-Pmmn borophene, a boron analogue of graphene, hosts tilted and anisotropic massless Dirac fermion quasiparticles owing to the presence of the distorted graphene-like sublatti…
theory of magnetism in two-dimensional -TaS
Diego Pasquier, Oleg V. Yazyev
We investigate, using a first-principles density-functional methodology, the nature of magnetism in monolayer -phase of tantalum disulfide (-TaS ). Magnetism in the ins…
Edge Disorder in Bottom-Up Zigzag Graphene Nanoribbons: Implications for Magnetism and Quantum Electronic Transport
Michele Pizzochero, Gabriela Borin Barin, Kristiāns Čerņevičs +4
We unveil the nature of the structural disorder in bottom-up zigzag graphene nanoribbons along with its effect on the magnetism and electronic transport on the basis of scanning pr…
Nature of native atomic defects in ZrTe and their impact on the low-energy electronic structure
B. Salzmann, A. Pulkkinen, B. Hildebrand +9
Over the past decades, investigations of the anomalous low-energy electronic properties of ZrTe have reached a wide array of conclusions. An open question is the growth method'…
Light Induced Electron Spin Resonance Properties of van der Waals CrX3 (X = Cl, I) Crystals
S. R. Singamaneni, L. M. Martinez, J. Niklas +5
The research on layered van der Waals (vdW) magnets is rapidly progressing owing to exciting fundamental science and potential applications. In bulk crystal form, CrCl3 is a vdW an…
Large magnetoresistance and non-zero Berry phase in the nodal-line semimetal MoO2
Qin Chen, Zhefeng Lou, ShengNan Zhang +10
We performed calculations of the electronic band structure and the Fermi surface as well as measured the longitudinal resistivity rhoxx(T,H), Hall resistivity rhoxy(T,H) and quantu…
Quantum Electronic Transport Across "Bite" Defects in Graphene Nanoribbons
Michele Pizzochero, Kristiāns Čerņevičs, Gabriela Borin Barin +4
On-surface synthesis has recently emerged as an effective route towards the atomically precise fabrication of graphene nanoribbons of controlled topologies and widths. However, whe…
Structural phase transition and bandgap control through mechanical deformation in layered semiconductors 1T-ZrX2 (X = S, Se)
Edoardo Martino, David Santos-Cottin, Florian Le Mardele +10
Applying elastic deformation can tune a material physical properties locally and reversibly. Spatially modulated lattice deformation can create a bandgap gradient, favouring photo-…
Linear and quadratic magnetoresistance in the semimetal SiP2
Yuxing Zhou, Zhefeng Lou, ShengNan Zhang +9
Multiple mechanisms for extremely large magnetoresistance (XMR) found in many topologically nontrivial/trivial semimetals have been theoretically proposed, but experimentally it is…
Controlling the quantum spin Hall edge states in two-dimensional transition metal dichalcogenides
Artem Pulkin, Oleg V. Yazyev
Two-dimensional transition metal dichalcogenides (TMDs) of Mo and W in their 1T' crystalline phase host the quantum spin Hall (QSH) insulator phase. We address the electronic prope…
Highly anisotropic interlayer magnetoresistance in ZrSiS nodal-line Dirac semimetal
M. Novak, S. N. Zhang, F. Orbanic +11
We instigate the angle-dependent magnetoresistance (AMR) of the layered nodal-line Dirac semimetal ZrSiS for the in-plane and out-of-plane current directions. This material has rec…
Topological Fermi-arc surface resonances in bcc iron
Daniel Gosálbez-Martínez, Gabriel Autès, Oleg V. Yazyev
The topological classification of matter has been extended to include semimetallic phases characterized by the presence of topologically protected band degeneracies. In Weyl semime…
Identifying substitutional oxygen as a prolific point defect in monolayer transition metal dichalcogenides with experiment and theory
Sara Barja, Sivan Refaely-Abramson, Bruno Schuler +17
Chalcogen vacancies are considered to be the most abundant point defects in two-dimensional (2D) transition-metal dichalcogenide (TMD) semiconductors, and predicted to result in de…
Magnetoresistance from Fermi Surface Topology
Sheng Nan Zhang, Quan Sheng Wu, Yi Liu +1
Extremely large non-saturating magnetoresistance has recently been reported for a large number of both topologically trivial and non-trivial materials. Different mechanisms have be…
Plethora of Coexisting Topological Band Degeneracies in Nonsymmorphic Molecular Crystal OsOF
Hyungjun Lee, Oleg V. Yazyev
In band theory of solids, degeneracies manifest themselves as point, line, and surface objects. The topological nature of band degeneracies has recently been appreciated since the…