We investigate, via quantum molecular dynamics simulations, the structural and transport properties of ammonia along principal Hugoniot for temperatures up to 10 eV densities 2.6 g/cm3. With analysis trajectories by use bond auto-correlation function, we identify three distinct pressure-temperature regions local chemical structures ammonia. derive diffusivity viscosity strong correlated with high accuracy through fitting velocity stress-tensor autocorrelation functions complex functional...

The determination of magnetic ground states in crystalline systems holds significant implications for both fundamental condensed matter physics and practical materials engineering. Marcasite-structured FeTe2, classified as a narrow-gap semiconductor, demonstrates anomalous behavior low-temperature experimental investigations. This study employs first-principles density functional theory (DFT) calculations combined with scanning tunneling microscopy/spectroscopy (STM/STS) to elucidate the...

We investigate the thermophysical properties as well underlying electronic mechanisms of α-UH3 under shock compression up to 200 GPa by performing first-principles molecular dynamics simulations. obtain its principal Hugoniot derived from equation state and compare that with available experimental data UH3. Regarding pair-correlation functions, we illustrate chemical picture shocked UH3 demonstrate dissociation process compression. Furthermore, a systematic examination electrical transport...

We theoretically study the thermoelectric effect in a hybrid device composed by topological semiconducting nanowire hosting Majorana bound states (MBSs) and quantum dot (QD) connected to left right non-magnetic electrodes held at different temperatures. The electron-electron Coulomb interactions QD are taken into account non-equilibrium Green's function technique. find that sign change of thermopower, which is useful for detecting MBSs, will occur changing QD-MBS hybridization strength,...

High pressure has been demonstrated to be a powerful approach of producing novel condensed-matter states, particularly in tuning the superconducting transition temperature (Tc) superconductivity clean fashion without involving complexity chemical doping. However, challenge high-pressure experiment hinders further in-depth research for underlying mechanisms. Here, we have successfully synthesized continuous layer-controllable SnSe2 films on SrTiO3 substrate using molecular beam epitaxy. By...

Through the perturbation formula of time-dependent density functional theory broadly employed in calculation solids, we provide a first-principles x-ray Thomson scattering spectrum isochorically heated aluminum foil, as considered experiments Sperling et al. [Phys. Rev. Lett. 115, 115001 (2015)], where ions were constrained near their lattice positions. From calculated spectra, find that electronic temperature cannot exceed 2 eV, much smaller than previous estimation 6 eV via detailed...

We study quantum oscillations of the magnetization in ${\text{Bi}}_{2}{\text{Se}}_{3}(111)$ surface system presence a perpendicular magnetic field. The combined spin-chiral Dirac cone and Landau quantization produce profound effects on properties that are fundamentally different from those conventional semiconductor two-dimensional electron gas. In particular, we show oscillating center chooses to pick up positive or negative values depending whether zero-mode level is occupied empty. An...

We study the effects of charge doping and biaxial strains on transition temperature density wave (CDW) in TiSe₂.

This paper presents a theoretical study of the thermoelectric effect in quantum dot (QD) side-coupled to Majorana bound states (MBSs) formed at two ends Rashba nanowire. In low-temperature regime favorable for preparation MBSs, magnitude thermopower and figure merit (FOM) are both enhanced by or three orders upon optimizing QD-MBS coupling strength. addition, sign can be reversed changing strength, phenomenon that may useful detecting MBSs. The direct overlap between MBSs also changes...

In this work, we study the performance of hydrogen storage superalkali cluster OLi3 decorated monolayer hexagonal boron nitride (h-BN) by using first-principles calculations. We find that O–B bond is strong enough for anchor to h-BN substrate with thermodynamic stability at room temperature. The Li atom OLi3-decorated becomes cationic leading form a local electronic field around and acts as binding site adsorb molecules. 2(OLi3)-decorated can 16 H2 molecules maximum average adsorption energy...

Transmission function of a system composing quantum dot (QD) subjected to photon field and side-coupled topological superconductor nanowire hosting pair Majorana bound states (MBSs) is calculated by using the nonequilibrium Green's technique. We find that series photon-induced peaks emerge are split coupling between QD MBSs. Moreover, peaks' height suppressed zero because MBSs absorb (emit) energy. Under this condition, may be shifted non-zero energy mode, thus provide another detection...

The design and synthesis of novel two-dimensional (2D) materials that possess robust structural stability unusual physical properties may open up enormous opportunities for device engineering applications. Herein, a 2D sumanene lattice can be regarded as derivative the conventional Kagome is proposed. tight-binding analysis demonstrates contains two sets Dirac cones flat bands near Fermi surface, distinctively different from lattice. Using first-principles calculations, possible routines...

We study quantum corrals on the surface of a topological insulator (TI). Different resonance states induced by nonmagnetic (NM), antiferromagnetic (AFM), and ferromagnetic (FM) are found. Intriguingly, spin is clearly energy resolved in an FM corral, which can be effectively used to operate carrier spins TI. also show that observable mirage magnetic impurity projected from occupied into empty focus elliptic while NM AFM signal becomes negligibly weak. In addition, modulation interaction...

Abstract One of the main limiting factors for scaling up microbial fuel cells (MFCs) technology is to develop low‐cost and high‐efficiency cathode. A new simplified approach was developed by using a commercial waterproof breathable membrane (WBM) as gas diffusion layer (GDL) material substitution conventional polytetrafluoroethylene (PTFE) GDL. Air‐cathode with WBM pasted (AC‐P) onto stainless steel mesh (SSM) achieved maximum power density 611 ± 10 mWm −2 , which similar that PTFE GDL...

By employing the first-principles calculations, influence mechanism of external pressure and charge doping on electron-phonon coupling (EPC) superconductivity (SC) bulk ${\mathrm{VSe}}_{2}$ is investigated. Our calculations reveal that with increasing density wave (CDW) $1\mathrm{T}\text{\ensuremath{-}}{\mathrm{VSe}}_{2}$ gradually suppressed, a SC state subsequently emerges which accompanied by structural phase transition from trigonal to monoclinic at...

The de Haas-van Alphen (dHvA) oscillations of electronic magnetization in a monolayer graphene with structure-induced spin-orbit interaction (SOI) are studied. results show that the dHvA oscillating centre this system deviates from well known (zero) value conventional two-dimensional electron gas. inclusion SOI will change well-defined sawtooth pattern magnetic quantum and result beating pattern. In addition, effects on Hall conductance susceptibility also discussed.

We theoretically study the energy loss of α-particles traveling in warm dense plasma (WDP) deuterium (D) with temperatures from 10 to 100 eV and electron number densities 1023 1024 cm−3. Beyond random phase approximation (RPA) model, extended Mermin dielectric function (MDF) model including static dynamic local field corrections (LFC) is employed calculations. Compared LFC, LFC introduced MDF gives rise a more significant departure RPA result. For conditions focused this work, induced by...

We show that the entire x-ray Thomson scattering (XRTS) spectrum, including both elastic and inelastic features, can be calculated from first principles in framework of quantum perturbation theories. Our derivation shows feature a warm dense regime is different condensed matter at low temperature. In addition to contribution spatial fluctuations electronic density, which dominates temperature, there an extra partially occupied inner-shell states, important regime. Calculated XRTS...

We propose a generic topological insulator bilayer (TIB) system to study the excitonic condensation with self-consistent mean-field (SCMF) theory. show that TIB presents crossover behavior from Bardeen–Cooper–Schrieffer (BCS) limit Bose–Einstein (BEC) limit. Moreover, in comparison traditional semiconductor systems, we find for present superfluid property BEC phase is more sensitive electron–hole density imbalance and BCS robust. Applying this model Bi2Se3-family material, most likely be...

We studied the electronic properties of a two-dimensional (2D) rectangular symmetrical semiconductor quantum dots (QD) lattice and found type tunable Dirac cone structure in its energy spectrum by using tight-binding method. show that, tuning parameters QD lattice, gap could be closed form cone. A phase diagram transition from opening to gapless state is also obtained. Furthermore, we anisotropic, implying direction-dependent conductivities. These findings may useful for development...

The effects of spin-orbit coupling and symmetry breaking at the interface between a ferromagnet heavy metal are particularly important for spin-based information storage computation. Recent discoveries suggest they can create novel chiral spin structures (e.g., skyrmions), which have often been identified through appearance bump/dip features Hall signals, so-called topological effect (THE). In this work, however, we present an unusual anomalous (UAHE) in...

We study Aharonov-Bohm (AB) oscillations in the local density of states (LDOS) for topological insulator (TI) and conventional metal Au(111) surfaces with spin-orbit interaction, which can be probed by spin-polarized scanning tunneling microscopy. show that spacial AB oscillatory period total LDOS is a flux quantum Φ0 = hc/e (weak localization) both systems. Remarkably, an analogous weak antilocalization Φ0/2 periodic spin components TI surface observed, while it absent Au(111).

The surface of a three-dimensional topological insulator (TI) hosts two-dimensional massless Dirac fermions (DFs), the gapless and spin-helical nature which leads to their high transmission through defects or potential barriers. Here, we report behaviors states (TSS) in triangular quantum corral (TQC) which, unlike circular corral, is supposed be totally transparent for DFs. By real-space mapping electronic structure TQCs, both trapping detrapping TSS are observed. selection rules found...