Pressure-induced creation and annihilation of Weyl points in 
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Karki, Bishnu; Belbase, Bishnu Prasad; Acharya, Gang Bahadur; Singh, Sobhit; Ghimire, Madhav Prasad

doi:10.1103/physrevb.105.125138

Cited by 5 publications

(3 citation statements)

References 104 publications

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“…characterized complex materials and their dynamics under reaction conditions. Karki et al 14 . calculated the infrared active phonon frequencies of the Weyl semimetal Mo 0.5 W 0.5 Te 2 for experimental characterization of the studied phases.…”

Section: Introductionmentioning

confidence: 99%

“…By means of the calculated infrared spectra, Lansford et al 13 characterized complex materials and their dynamics under reaction conditions. Karki et al 14 calculated the infrared active phonon frequencies of the Weyl semimetal Mo 0.5 W 0.5 Te 2 for experimental characterization of the studied phases. The structural and lattice vibrational behavior of Mg(IO 3 ) 2 under compression was studied by Liang et al 15 In fact, the first principle calculation methods had been gradually applied in the areas of microwave dielectric ceramics.…”

Section: Introductionmentioning

confidence: 99%

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Investigation of theoretical infrared spectra on microwave dielectric properties of Re₂O₃ (Re = Ho, Er, Tm) ceramics

Ma,

Xia,

Shi

et al. 2024

J Am Ceram Soc.

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Based on the crystal structure data of Re2O3 (Re = Ho, Er, Tm) ceramics prepared by the solid‐phase reaction method, the theoretical infrared spectra were calculated via the first‐principles method and were first used to investigate the intrinsic influence of microwave dielectric properties. In addition, the phonon spectra, density of states, and electron localization function (ELF) were also calculated to analyze the dynamic stability and bonding properties. Based on the simple damped harmonic oscillator model, the resonant frequency of Re2O3 (Re = Ho, Er, Tm) ceramics in infrared spectrum varied in accordance with the ELF values because the restoring force constant of the elastic term was determined by the bonding properties. The intensity of the resonant peak was determined by the effective charge and decreased as the ELF increased. The full width at half maximum (FWHM) was dominated by the damping coefficient and had no obvious relationship with bond properties. For microwave dielectric properties, the dielectric constant of Re2O3 (Re = Ho, Er, Tm) ceramics was in accordance with the characteristic peak intensity of the theoretical infrared spectra, and the quality factor (Q × ƒ) was mainly determined by FWHM, corresponding to the damping in lattice vibration.

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Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Investigation of theoretical infrared spectra on microwave dielectric properties of Re₂O₃ (Re = Ho, Er, Tm) ceramics

Ma,

Xia,

Shi

et al. 2024

J Am Ceram Soc.

View full text Add to dashboard Cite

show abstract

“…Density Functional Theory (DFT) is considered one of the most accurate computational tools for quantum chemistry calculations and has been employed to predict a wide range of material properties of the many-body system [ 10 , 11 , 12 , 13 ]. However, due to the high computational requirement, their use is limited to smaller systems, typically containing a few hundred atoms.…”

Section: Introductionmentioning

confidence: 99%

Development of the RF-MEAM Interatomic Potential for the Fe-C System to Study the Temperature-Dependent Elastic Properties

et al. 2023

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One of the major impediments to the computational investigation and design of complex alloys such as steel is the lack of effective and versatile interatomic potentials to perform large-scale calculations. In this study, we developed an RF-MEAM potential for the iron-carbon (Fe-C) system to predict the elastic properties at elevated temperatures. Several potentials were produced by fitting potential parameters to the various datasets containing forces, energies, and stress tensor data generated using density functional theory (DFT) calculations. The potentials were then evaluated using a two-step filter process. In the first step, the optimized RSME error function of the potential fitting code, MEAMfit, was used as the selection criterion. In the second step, molecular dynamics (MD) calculations were employed to calculate ground-state elastic properties of structures present in the training set of the data fitting process. The calculated single crystal and poly-crystalline elastic constants for various Fe-C structures were compared with the DFT and experimental results. The resulting best potential accurately predicted the ground state elastic properties of B1, cementite, and orthorhombic-Fe7C3 (O-Fe7C3), and also calculated the phonon spectra in good agreement with the DFT-calculated ones for cementite and O-Fe7C3. Furthermore, the potential was used to successfully predict the elastic properties of interstitial Fe-C alloys (FeC-0.2% and FeC-0.4%) and O-Fe7C3 at elevated temperatures. The results were in good agreement with the published literature. The successful prediction of elevated temperature properties of structures not included in data fitting validated the potential’s ability to model elevated-temperature elastic properties.

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Weyl Characteristics Induced an Anomalous Hall Effect in Double Half-Heusler Alloy Cr₂FeCoAs₂: A Density-Functional Study

Acharya,

Karki,

Ghimire

et al. 2024

ACS Appl. Electron. Mater.

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Magnetic Weyl semimetals can exhibit a significant electronic transport behavior known as the anomalous Hall effect caused by the inherent Berry curvature generated by Weyl fermions. This study presents the result of density-functional theory analysis focusing on the magnetic ground state, electronic properties, topological Weyl properties, nontrivial surface state, and anomalous Hall effect of the double half-Heusler compound Cr 2 FeCoAs 2 . We determined that Cr 2 FeCoAs 2 acts as a ferrimagnetic half-metal with a total spin magnetic moment of 6 μ B per unit cell. This system is particularly interesting as it features one insulating and one metallic topological channel. The minority-spin insulating channel shows an energy band gap of 1.26 eV. The majority spin channel consists of several sets of low-energy Weyl points. Among them, four exactly lie at the Fermi level. The chiral Weyl nodes, breaking time-reversal symmetry and protected by mirror symmetry, act as the monopole source and sink of the Berry curvature and provide a large intrinsic anomalous Hall conductivity approaching −190 Ω −1 cm −1 at the Fermi level and −370 Ω −1 cm −1 at 170 meV, which is comparable to those of topological magnetic materials. Additionally, nontrivial surface states are clearly present in Cr 2 FeCoAs 2 . Our work will support future experimental investigations into the previously unexplored topological phenomena of Cr 2 FeCoAs 2 .

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Pressure-induced creation and annihilation of Weyl points in Td−Mo0.5W0.5Te2

Cited by 5 publications

References 104 publications

Investigation of theoretical infrared spectra on microwave dielectric properties of Re₂O₃ (Re = Ho, Er, Tm) ceramics

Investigation of theoretical infrared spectra on microwave dielectric properties of Re₂O₃ (Re = Ho, Er, Tm) ceramics

Development of the RF-MEAM Interatomic Potential for the Fe-C System to Study the Temperature-Dependent Elastic Properties

Weyl Characteristics Induced an Anomalous Hall Effect in Double Half-Heusler Alloy Cr₂FeCoAs₂: A Density-Functional Study

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Pressure-induced creation and annihilation of Weyl points in Td−Mo0.5W0.5Te2

Cited by 5 publications

References 104 publications

Investigation of theoretical infrared spectra on microwave dielectric properties of Re2O3 (Re = Ho, Er, Tm) ceramics

Investigation of theoretical infrared spectra on microwave dielectric properties of Re2O3 (Re = Ho, Er, Tm) ceramics

Development of the RF-MEAM Interatomic Potential for the Fe-C System to Study the Temperature-Dependent Elastic Properties

Weyl Characteristics Induced an Anomalous Hall Effect in Double Half-Heusler Alloy Cr2FeCoAs2: A Density-Functional Study

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Product

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Investigation of theoretical infrared spectra on microwave dielectric properties of Re₂O₃ (Re = Ho, Er, Tm) ceramics

Investigation of theoretical infrared spectra on microwave dielectric properties of Re₂O₃ (Re = Ho, Er, Tm) ceramics

Weyl Characteristics Induced an Anomalous Hall Effect in Double Half-Heusler Alloy Cr₂FeCoAs₂: A Density-Functional Study