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View article: First-order phase transition driven by competing charge-order fluctuations in 1T'-TaTe$_{2}$
First-order phase transition driven by competing charge-order fluctuations in 1T'-TaTe$_{2}$ Open
First-order phase transitions, characterized by a discontinuous change in the order parameter, are intriguing phenomena in condensed matter physics. However, the underlying, material-specific, microscopic mechanisms often remain unclear. H…
View article: An ab initio description of the family of Cr selenides: structure, magnetism and electronic structure from bulk to the single-layer limit
An ab initio description of the family of Cr selenides: structure, magnetism and electronic structure from bulk to the single-layer limit Open
Compounds based on Cr have been found to be among the first single-layer magnets. In addition, transition metal dichalcogenides are promising candidates to show long-range ferromagnetic order down to the two-dimensional limit. We use ab in…
View article: Self-Stacked 1T-1H Layers in 6R-NbSeTe and the Emergence of Charge and Magnetic Correlations Due to Ligand Disorder
Self-Stacked 1T-1H Layers in 6R-NbSeTe and the Emergence of Charge and Magnetic Correlations Due to Ligand Disorder Open
The emergence of correlated phenomena arising from the combination of 1T and 1H van der Waals layers is the focus of intense research. Here, we synthesize a self-stacked 6R phase in NbSeTe, showing perfect alternating 1T and 1H layers that…
View article: Assessing the formation of spin and charge stripes in La$_{3}$Ni$_{2}$O$_{7}$ from first-principles
Assessing the formation of spin and charge stripes in La$_{3}$Ni$_{2}$O$_{7}$ from first-principles Open
We employ correlated density-functional theory methods (DFT + Hubbard $U$) to investigate the spin-density wave state of the bilayer Ruddlesden-Popper (RP) nickelate La$_{3}$Ni$_{2}$O$_{7}$ which becomes superconducting under pressure. We …
View article: Self-doped flat band and spin-triplet superconductivity in monolayer 1T-TaSe<sub>2−x </sub>Te<sub> x </sub>
Self-doped flat band and spin-triplet superconductivity in monolayer 1T-TaSe<sub>2−x </sub>Te<sub> x </sub> Open
Two-dimensional van der Waals materials have become an established platform to engineer flat bands which can lead to strongly-correlated emergent phenomena. In particular, the family of Ta dichalcogenides in the 1T phase presents a star-of…
View article: Self-stacked 1$\mathrm{T}$-1$\mathrm{H}$ layers in 6$\mathrm{R}$-NbSeTe and the emergence of charge and magnetic correlations due to ligand disorder
Self-stacked 1$\mathrm{T}$-1$\mathrm{H}$ layers in 6$\mathrm{R}$-NbSeTe and the emergence of charge and magnetic correlations due to ligand disorder Open
The emergence of correlated phenomena arising from the combination of 1$\mathrm{T}$ and 1$\mathrm{H}$ van der Waals layers is the focus of intense research. Here, we synthesize a novel self-stacked 6$\mathrm{R}$ phase in NbSeTe, showing a …
View article: Electronic structure and lattice dynamics of <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:mn>1</mml:mn><mml:mi>T</mml:mi><mml:mtext>−</mml:mtext><mml:msub><mml:mi>VSe</mml:mi><mml:mn>2</mml:mn></mml:msub></mml:mrow></mml:math>: Origin of the three-dimensional charge density wave
Electronic structure and lattice dynamics of : Origin of the three-dimensional charge density wave Open
To characterize in detail the charge density wave (CDW) transition of 1T-VSe2, its electronic structure and lattice dynamics are comprehensively studied by means of x-ray diffraction, muon spectroscopy, angle resolved photoemission (ARPES)…
View article: Temperature and Thickness Dependence of the Thermal Conductivity in 2D Ferromagnet Fe<sub>3</sub>GeTe<sub>2</sub>
Temperature and Thickness Dependence of the Thermal Conductivity in 2D Ferromagnet Fe<sub>3</sub>GeTe<sub>2</sub> Open
The emergence of symmetry-breaking orders such as ferromagnetism and the weak interlayer bonding in van der Waals materials offers a unique platform to engineer novel heterostructures and tune transport properties like thermal conductivity…
View article: Electronic structure and magnetic properties of La$_{3}$Ni$_{2}$O$_{7}$ under pressure: active role of the Ni-$d_{x^2-y^2}$ orbitals
Electronic structure and magnetic properties of La$_{3}$Ni$_{2}$O$_{7}$ under pressure: active role of the Ni-$d_{x^2-y^2}$ orbitals Open
Following the recent report of superconductivity in the bilayer nickelate La$_{3}$Ni$_{2}$O$_{7}$ under pressure, we present an analysis of the electronic and magnetic properties of La$_{3}$Ni$_{2}$O$_{7}$ as a function of pressure using c…
View article: Electronic structure and lattice dynamics of 1T-VSe$_2$: origin of the 3D-CDW
Electronic structure and lattice dynamics of 1T-VSe$_2$: origin of the 3D-CDW Open
In order to characterize in detail the charge density wave (CDW) transition of 1$T$-VSe$_2$, its electronic structure and lattice dynamics are comprehensively studied by means of x-ray diffraction, angle resolved photoemission (ARPES), dif…
View article: Temperature and thickness dependence of the thermal conductivity in 2D ferromagnet Fe$_3$GeTe$_2$
Temperature and thickness dependence of the thermal conductivity in 2D ferromagnet Fe$_3$GeTe$_2$ Open
The emergence of symmetry-breaking orders such as ferromagnetism and the weak interlayer bonding in van der Waals materials, offers a unique platform to engineer novel heterostructures and tune transport properties like thermal conductivit…
View article: Self-doped flat band and spin-triplet superconductivity in monolayer 1T-TaSe$_{2-x}$Te$_{x}$
Self-doped flat band and spin-triplet superconductivity in monolayer 1T-TaSe$_{2-x}$Te$_{x}$ Open
Two-dimensional van der Waals materials have become an established platform to engineer flat bands which can lead to strongly-correlated emergent phenomena. In particular, the family of Ta dichalcogenides in the 1\textit{T} phase presents …
View article: Anharmonicity Reveals the Tunability of the Charge Density Wave Orders in Monolayer VSe<sub>2</sub>
Anharmonicity Reveals the Tunability of the Charge Density Wave Orders in Monolayer VSe<sub>2</sub> Open
VSe2 is a layered compound that has attracted great attention due to its proximity to a ferromagnetic state that is quenched by its charge density wave (CDW) phase. In the monolayer limit, unrelated experiments have reported dif…
View article: Antiferromagnetic insulating state in layered nickelates at half filling
Antiferromagnetic insulating state in layered nickelates at half filling Open
View article: Antiferromagnetic insulating state in layered nickelates at half filling
Antiferromagnetic insulating state in layered nickelates at half filling Open
We provide a set of computational experiments based on ab initio calculations to elucidate whether a cuprate-like antiferromagnetic insulating state can be present in the phase diagram of the low-valence layered nickelate family (Rn+1NinO2…
View article: Low Valence Nickelates: Launching the Nickel Age of Superconductivity
Low Valence Nickelates: Launching the Nickel Age of Superconductivity Open
The discovery of superconductivity in thin films (∼10 nm) of infinite-layer hole-doped NdNiO 2 has invigorated the field of high temperature superconductivity research, reviving the debate over contrasting views that nickelates that are is…
View article: CSD 1789263: Experimental Crystal Structure Determination
CSD 1789263: Experimental Crystal Structure Determination Open
An entry from the Inorganic Crystal Structure Database, the world’s repository for inorganic crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely availabl…
View article: Increasing the number of topological nodal lines in semimetals via uniaxial pressure
Increasing the number of topological nodal lines in semimetals via uniaxial pressure Open
The application of pressure has been demonstrated to induce intriguing phase transitions in topological nodal-line semimetals. In this work we analyze how uniaxial pressure affects the topological character of BaSn $$_2$$ , a Dirac noda…
View article: Effects of Sr doping on the electronic and spin-state properties of infinite-layer nickelates: Nature of holes
Effects of Sr doping on the electronic and spin-state properties of infinite-layer nickelates: Nature of holes Open
The recent discovery of high-T$_{c}$ superconductivity (HTS) in Sr-doped\nNdNiO$_2$ has sparked a renewed interest in investigating nickelates as cuprate\ncounterparts. Parent cuprates [Cu$^{2+}$: d$^9$] are antiferromagnetic\ncharge-trans…
View article: Is there a proximate antiferromagnetic insulating phase in infinite-layer nickelates?
Is there a proximate antiferromagnetic insulating phase in infinite-layer nickelates? Open
We provide a set of computational experiments based on \textit{ab initio} calculations to elucidate whether a cuprate-like antiferromagnetic insulating state can be present in the phase diagram of the infinite-layer nickelate family (RNiO$…
View article: Antiferromagnetic insulating state in layered nickelates at half-filling
Antiferromagnetic insulating state in layered nickelates at half-filling Open
We provide a set of computational experiments based on \textit{ab initio} calculations to elucidate whether a cuprate-like antiferromagnetic insulating state can be present in the phase diagram of the low-valence layered nickelate family (…
View article: Controlled Two-Dimensional Ferromagnetism in 1T–CrTe<sub>2</sub>: The Role of Charge Density Wave and Strain
Controlled Two-Dimensional Ferromagnetism in 1T–CrTe<sub>2</sub>: The Role of Charge Density Wave and Strain Open
Transition metal dichalcogenides are promising candidates to show long-range\nferromagnetic order in the single-layer limit. Based on ab initio calculations,\nwe report the emergence of a charge density wave (CDW) phase in monolayer\n1T-Cr…
View article: Controlled 2D Ferromagnetism in 1T-CrTe$_2$. The role of charge density wave and strain
Controlled 2D Ferromagnetism in 1T-CrTe$_2$. The role of charge density wave and strain Open
Transition metal dichalcogenides are promising candidates to show long-range ferromagnetic order in the single-layer limit. Based on ab initio calculations, we report the emergence of a charge density wave (CDW) phase in monolayer 1T-CrTe$…
View article: Electronic structure and magnetic exchange interactions of Cr-based van der Waals ferromagnets. A comparative study between CrBr3 and Cr2Ge2Te6
Electronic structure and magnetic exchange interactions of Cr-based van der Waals ferromagnets. A comparative study between CrBr3 and Cr2Ge2Te6 Open
Low dimensional magnetism has been powerfully boosted as a promising candidate for numerous applications. The stability of the long-range magnetic order is directly dependent on the electronic structure and the relative strength of the com…
View article: Electronic structure and magnetic exchange interactions of Cr-based van\n der Waals ferromagnets. A comparative study between CrBr3 and Cr2Ge2Te6
Electronic structure and magnetic exchange interactions of Cr-based van\n der Waals ferromagnets. A comparative study between CrBr3 and Cr2Ge2Te6 Open
Low dimensional magnetism has been powerfully boosted as a promising\ncandidate for numerous applications. The stability of the long-range magnetic\norder is directly dependent on the electronic structure and the relative\nstrength of the …
View article: Absence of Ferromagnetism in VSe<sub>2</sub> Caused by Its Charge Density Wave Phase
Absence of Ferromagnetism in VSe<sub>2</sub> Caused by Its Charge Density Wave Phase Open
How magnetism emerges in low-dimensional materials such as transition metal\ndichalcogenides at the monolayer limit is still an open question. Herein, we\npresent a comprehensive study of the magnetic properties of single crystal and\nmono…
View article: Apparent auxetic to non-auxetic crossover driven by Co2+ redistribution in CoFe2O4 thin films
Apparent auxetic to non-auxetic crossover driven by Co2+ redistribution in CoFe2O4 thin films Open
Oxide spinels of general formula AB2O4 (A = Mg2+, Fe2+; B = Al3+, Cr3+, etc.) constitute one of the most abundant crystalline structures in mineralogy. In this structure, cations distribute among octahedral and tetrahedral sites, according…
View article: Addendum: Fermiology and electron dynamics of trilayer nickelate La4Ni3O10
Addendum: Fermiology and electron dynamics of trilayer nickelate La4Ni3O10 Open
View article: Author Correction: Fermiology and electron dynamics of trilayer nickelate La4Ni3O10
Author Correction: Fermiology and electron dynamics of trilayer nickelate La4Ni3O10 Open
The original version of this Article contained errors in Fig. 2, Fig. 3a–c and Supplementary Fig. 2. In Fig. 2g and Supplementary Fig. 2, the band structure plot calculated from density function theory (DFT) had a missing band of mainly z …
View article: Absence of ferromagnetism in VSe2 caused by its charge density wave phase
Absence of ferromagnetism in VSe2 caused by its charge density wave phase Open
In this study we present a detailed ab initio analysis of the magnetic properties of VSe2 . Ab initio calculations in the so-called 1T structure yield a ferromagnetic phase as most stable, with a magnetic moment of about 0.6 μ B /V. Accord…