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View article: Comparative study of magnetic exchange parameters and magnon dispersions in NiO and MnO from first principles
Comparative study of magnetic exchange parameters and magnon dispersions in NiO and MnO from first principles Open
Spin-wave excitations are fundamental to understanding the behavior of magnetic materials and hold promise for future information and communication technologies. Yet, modeling these accurately in transition-metal compounds remains challeng…
View article: Magnons from time-dependent density-functional perturbation theory and nonempirical Hubbard functionals
Magnons from time-dependent density-functional perturbation theory and nonempirical Hubbard functionals Open
Spin excitations play a fundamental role in understanding magnetic properties of materials, and have significant technological implications for magnonic devices. However, accurately modeling these in transition-metal and rare-earth compoun…
View article: The Interplay Between Electron Localization, Magnetic Order, and Jahn-Teller Distortion that Dictates LiMnO$_2$ Phase Stability
The Interplay Between Electron Localization, Magnetic Order, and Jahn-Teller Distortion that Dictates LiMnO$_2$ Phase Stability Open
The development of Mn-rich cathodes for Li-ion batteries promises to alleviate supply chain bottlenecks in battery manufacturing. Challenges in Mn-rich cathodes arise from Jahn-Teller (JT) distortions of Mn$^{3+}$, Mn migration, and phase …
View article: Magnons from time-dependent density-functional perturbation theory and nonempirical Hubbard functionals
Magnons from time-dependent density-functional perturbation theory and nonempirical Hubbard functionals Open
Spin excitations play a fundamental role in understanding magnetic properties of materials, and have significant technological implications for magnonic devices. However, accurately modeling these in transition-metal and rare-earth compoun…
View article: Machine learning Hubbard parameters with equivariant neural networks
Machine learning Hubbard parameters with equivariant neural networks Open
Density-functional theory with extended Hubbard functionals (DFT+$U$+$V$) provides a robust framework to accurately describe complex materials containing transition-metal or rare-earth elements. It does so by mitigating self-interaction er…
View article: Type-I antiferromagnetic Weyl semimetal <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:msub><mml:mi mathvariant="normal">InMnTi</mml:mi><mml:mn>2</mml:mn></mml:msub></mml:math>
Type-I antiferromagnetic Weyl semimetal Open
Topological materials have been a main focus of studies in the past decade due to their protected properties that can be exploited for the fabrication of new devices. Among them, Weyl semimetals are a class of topological semimetals with n…
View article: Hybridization driving distortions and multiferroicity in rare-earth nickelates
Hybridization driving distortions and multiferroicity in rare-earth nickelates Open
For decades transition-metal oxides have generated a huge interest due to the multitude of physical phenomena they exhibit. In this class of materials, the rare-earth nickelates, RNiO3, stand out for their rich phase diagram stemming from …
View article: Noncollinear DFT+$U$ and Hubbard parameters with fully-relativistic ultrasoft pseudopotentials
Noncollinear DFT+$U$ and Hubbard parameters with fully-relativistic ultrasoft pseudopotentials Open
The magnetic, noncollinear parametrization of Dudarev's DFT+$U$ method is generalized to fully-relativistic ultrasoft pseudopotentials. We present the definition of the DFT+$U$ total energy functional, and the calculation of forces and str…
View article: Born effective charges and vibrational spectra in super and bad conducting metals
Born effective charges and vibrational spectra in super and bad conducting metals Open
Interactions mediated by electron-phonon coupling are responsible for important cooperative phenomena in metals such as superconductivity and charge-density waves. The same interaction mechanisms produce strong collision rates in the norma…
View article: Hybridization driving distortions and multiferroicity in rare-earth nickelates
Hybridization driving distortions and multiferroicity in rare-earth nickelates Open
For decades transition-metal oxides have generated a huge interest due to the multitude of physical phenomena they exhibit. In this class of materials, the rare-earth nickelates, $R$NiO$_3$, stand out for their rich phase diagram stemming …
View article: The type-I antiferromagnetic Weyl semimetal InMnTi$_2$
The type-I antiferromagnetic Weyl semimetal InMnTi$_2$ Open
Topological materials have been a main focus of studies in the past decade due to their protected properties that can be exploited for the fabrication of new devices. Among them, Weyl semimetals are a class of topological semimetals with n…
View article: First-principles theory of infrared vibrational spectroscopy of metals and semimetals: Application to graphite
First-principles theory of infrared vibrational spectroscopy of metals and semimetals: Application to graphite Open
We develop an ab initio method to simulate the infrared vibrational response\nof metallic systems in the framework of time-dependent density functional\nperturbation theory. By introducing a generalized frequency-dependent Born\neffective …
View article: Pulay forces in density-functional theory with extended Hubbard functionals: From nonorthogonalized to orthogonalized manifolds
Pulay forces in density-functional theory with extended Hubbard functionals: From nonorthogonalized to orthogonalized manifolds Open
We present a derivation of the exact expression for Pulay forces in\ndensity-functional theory calculations augmented with extended Hubbard\nfunctionals, and arising from the use of orthogonalized atomic orbitals as\nprojectors for the Hub…
View article: Ballistic InSb Nanowires and Networks via Metal-Sown Selective Area Growth
Ballistic InSb Nanowires and Networks via Metal-Sown Selective Area Growth Open
Selective area growth is a promising technique to realize semiconductor-superconductor hybrid nanowire networks, potentially hosting topologically protected Majorana-based qubits. In some cases, however, such as the molecular beam epitaxy …
View article: Selectivity Map for Molecular Beam Epitaxy of Advanced III–V Quantum Nanowire Networks
Selectivity Map for Molecular Beam Epitaxy of Advanced III–V Quantum Nanowire Networks Open
Selective-area growth is a promising technique for enabling of the fabrication of the scalable III-V nanowire networks required to test proposals for Majorana-based quantum computing devices. However, the contours of the growth parameter w…
View article: Planar ring-shaped phononic crystal anchoring boundaries for enhancing the quality factor of Lamb mode resonators
Planar ring-shaped phononic crystal anchoring boundaries for enhancing the quality factor of Lamb mode resonators Open
We report the use of planar ring-shaped phononic crystals (PnCs) as anchor boundaries of very-high-frequency band piezoelectric-on-silicon Lamb mode resonators for the purpose of enhancing their quality factor (Q). Here, we exploit the aco…