Advanced defect engineering techniques have enabled the creation of unique quantum phases from pristine materials. One-dimensional (1D) atomic defects in low-dimensional systems are particularly intriguing due to their distinct properties, such as 1D Rashba states that allow for generation nondissipative spin currents, making them ideal spintronic devices. Using density-functional calculations and model-based symmetry analysis, we report emergence a two-dimensional Si$_{2}$Bi$_{2}$ monolayer...

Abstract The hybrid skyrmion, a type of magnetic skyrmion with intermediate helicity between Bloch and Néel has gained more attraction. It is tolerant toward the Hall effect potential candidate for quantum bits. We investigated stabilization control in two-dimensional system using an analytical model micromagnetic simulation. look at interplaying factors bulk ( D b ) interfacial i Dzyaloshinskii–Moriya interactions (DMI) along dipolar interaction. show that can stabilize through interplay...

Abstract The properties of two-dimensional (2D) materials have been extensively studied and applied in various applications. Our interest is to theoretically investigate the thermal transport thermoelectric 2D transition metal dichalcogenides Mo X 2 ( =S, Se, Te). We employ density functional theory Boltzmann with relaxation-time approximation calculate electronic properties. also implemented kinetic-collective model improve calculation lattice conductivity. calculations indicate that MoTe...

Muon positions in La2CuO4 were examined by using the density functional theory. Potential minimum near apical and plane oxygen have been determined as possible initial muon stopping positions. We found that final different from those due to effects of local deformation crystal structure which was induced injected muons. This means muons relax their deforming structures minimizing total energy system. also estimation had be done large scale area a supercell contained 27 unit cells order...

Historically, finding two-dimensional (2D) magnets is well known to be a difficult task due the instability against thermal spin fluctuations. Metals are also normally considered poor thermoelectric (TE) materials. Combining intrinsic magnetism in two dimensions with conducting properties, one may expect get worst for thermoelectrics. However, we will show this not always case. Here, investigate spin-dependent TE properties of monolayer chromium pnictides ($\mathrm{Cr}X$, where $X=\text{P}$,...

Numerical investigations on muon sites in Ce-based Kondo semiconductors, Ce(Ru,Rh)2Al10 were carried out by using the Density Functional Theory. From view point of simple electrostatic potential calculations, we found all previously reported sites, suggested different groups (Kambe S et al. 2010 J. Phys. Soc. Jpn. 79 053708 and Khalyavin D al., Rev. B 82 100405(R)), can be possibly chosen as stopping sites. We also investigated changes Rh-doped case. discovered that electronic around nearest...

The ab-initio density functional theory analysis was applied to metal-organic hybrids, (C2H5NH3)2CuCl4 (EA) and (C6H5CH2CH2NH3)2CuCl4 (PEA), in order estimate possible muons stopping positions. Six potential minimum positions eight ones were revealed PA PEA, respectively. Those can be regarded as initial of injected muons. All expected points EA near around the apical Cl CuCl2 plane CuCl6 octahedra. Instead, case two close phenyl ring giving a possibility that there would muon states which...

The electrostatic potential has been investigated in YBa2Cu3O6 by applying the density functional theory order to estimate possible muon sites. We found five minimum positions around apical oxygen of CuO5 polyhedral. In addition those, we also another position near yttrium atom which is between CuO2 layers. Those estimated are different from those suggested previous μSR studies on basis dipole-field estimation.

LaFeO3 is one of the multiferroic perovskite that widely used for gas sensor applications. In this study, an analysis electronic properties band gap energy data was conducted using density functional theory with Generalized Gradient Approximation-Perdew-Burke-Ernzerhof (GGA-PBE) method on ethanol sensor. Changes in value resulting from adsorption-oxidation-desorption mechanism, were discussed paper. The results showed before, during and after being exposed to molecules ±1.4 eV, ±0.4 ±0.9...

Materials with Mexican-hat electronic energy dispersions emerging from heterostructures, substrate effects, or spin–orbit couplings are believed to exhibit excellent thermoelectric properties due its van Hove singularity of density states in two-dimension. However, within a constant relaxation time approximation, we disprove this belief and find that the effect is cancelled down by group velocity contribution transport distribution. Nevertheless, band parameters can still be optimised reach...

A way to estimate muon sites in materials is reported. Since the has a positive charge, one easiest and conventional positions calculate minimum potential positions. We applied our developed method those some systems which have been studied by mons at RIKEN-RAL Muon Facility showed well defined muon-spin precession behavior magnetically ordered states. Tentative calculation results using density functional theory are

The properties of two-dimensional (2D) materials have been extensively studied and applied in various applications. Our interest is to theoretically investigate the thermal transport thermoelectric 2D transition metal dichalcogenides Mo$X_2$ ($X$ = S, Se, Te). We employ density functional theory Boltzmann with relaxation-time approximation calculate electronic properties. also implemented kinetic-collective model improve calculation lattice conductivity. calculations indicate that MoTe$_2$...

Abstract Conducting optimization calculations for thermoelectric performance can be beneficial in guiding the direction of further experimental work. In our study, we utilize a combination first principle, Boltzmann transport and restructured single parabolic band model to investigate half-doped semiconductors based on manganite. Ca 0.5 La 0.5− x Bi MnO 3 ( = 0, 0.25) as samples shows power factor (PF) optimum value 30% 69% 0 0.25, respectively at temperature 800 K. addition, both show two...

Abstract The anomalous Hall conductivity of all transition metal trihalides was explored using first-principles calculations. Employing the Fukui-Hatsugai-Suzuki method, we found that ferromagnetic monolayers X Br 3 ( = Pd, Pt) possessed quantized (QAHC) with and without carrier doping. Due to unique QAHC, their transverse thermoelectric properties were investigated. semi-classical Boltzmann transport theory, coefficient each monolayer analyzed. Anomalous Nernst coefficients (ANCs) prominent...

The DFT study of the magnetic, electronic, and topological properties GdPtBi reveals tunable triple-point semimetal nodes anomalous Hall conductivity in AFM ⊥ states with varying in-plane angles ( ϕ ) Gd magnetic moments.

We theoretically study electronic and thermoelectric properties of two-dimensional hydrogenated borophene ("boro-phane"). show that, according to the first-principles calculation, is semimetallic, with two bands meeting at a single point Fermi level. The evaluated by using Boltzmann equation constant relaxation time approximation (CRTA). At room temperature, we obtain large power factor for electron doping regime. Therefore, appropriate this material can enhance its efficiency.

Historically, finding two-dimensional (2D) magnets is well known to be a difficult task due instability against thermal spin fluctuations. Metals are also normally considered poor thermoelectric (TE) materials. Combining intrinsic magnetism in two dimensions with conducting properties, one may expect get the worst for thermoelectrics. However, we will show this not always case. Here, investigate spin-dependent TE properties of monolayer chromium pnictides (CrX, where X = P, As, Sb, and Bi)...

Huge thermal noise owing to the narrow energy bandgap is one of critical issues for group IV-based photonics in mid-infrared regime. With this motivation, we examined form Ge1−xSnx/Ge1−x−ySixSny quantum heterostructures (QHs) by molecular beam epitaxy realizing resonant tunneling diodes composed group-IV materials. We confirmed formation approximately 2 nm-thick QHs with atomically flat interfaces x-ray diffraction and transmission electron microscopy methods. Moreover, current...

We report the estimation of muon sites inside Mn 3 Sn using density functional theory based on full-potential linearized augmented plane wave (FLAPW) calculation. Our calculation shows that Perdew–Burke–Ernzerhof (PBE) Generalized-Gradient Approximation (GGA) is closer to experimental structure compared von Barth-Hedin Local Density (LDA)-optimized geometry. The PBE GGA therefore subsequently used in FLAPW post-calculation for electrostatic potential find local minima position as a guiding...