相关论文: Direct molecular dynamics simulation of electrocal…

We compute the rotational anisotropy of the free energy of $\alpha$-RuCl$_3$ in an external magnetic field. This quantity, known as the magnetotropic susceptibility, $k$, relates to the second derivative of the free energy with respect to…

The thermal conductivities of beta-Ga2O3 single crystals along four different crystal directions were measured in the temperature range of 80-495K using the time domain thermoreflectance (TDTR) method. A large anisotropy was found. At room…

Magnetotransport and magnetism of epitaxial SmTiO3/EuTiO3 heterostructures grown by molecular beam epitaxy are investigated. It is shown that the polar discontinuity at the interface introduces ~ 3.9x10^14 cm^-2 carriers into the EuTiO3.…

Path-integral molecular dynamics simulations in the isothermal-isobaric (NPT) ensemble have been carried out to study the dependence of the lattice parameter of 3C-SiC upon isotope mass. This computational method allows a quantitative and…

We investigate the magnetocrystalline anisotropy, critical behavior, and magnetocaloric effect in ferromagnetic-layered Cr$_2$Te$_3$. We have studied the critical behavior around the Curie temperature ($T_C$) using various techniques,…

We use density functional molecular dynamics (DFT-MD) to study the effect of finite temperature exchange-correlation (xc) in Hydrogen. Using the Kohn-Sham approach, the xc energy of the system, $E_{xc}(r_{s})$ is replaced by the xc free…

We measure temperature-dependent one-photon and two-photon induced photoluminescence from (CH3NH3)PbBr3 single crystals cleaved in ultrahigh vacuum. An approach is presented to extract absorption spectra from a comparison of both…

Precise thermal expansion and magnetostriction studies of the intermetallic compound Eu$_2$CuSi$_3$ in the temperature range between 5 and 300 K are presented. A clear sign of magnetic second order phase transition at the ferromagnetic…

Mn_5Ge_3C_x films with x>0.5 were experimentally shown to exhibit a strongly enhanced Curie temperature T_C compared to Mn_5Ge_3. In this letter we present the results of our first principles calculations within Green's function approach,…

The elastic response of BaTiO$_3$ single crystals during electric field cycling at room temperature has been studied using in-situ Resonant Ultrasound Spectroscopy (RUS), which allows monitoring of both the elastic and anelastic changes…

We present a theory for rigorous quantum scattering calculations of probabilities for chemical reactions of atoms with diatomic molecules in the presence of an external electric field. The approach is based on the fully uncoupled basis set…

The influence of irradiation by electrons with energies of $0.5-2.5$\,MeV at temperatures of about $10$\,K on the basal-plane resistivity of the YBa$_2$Cu$_3$O$_{7-\delta}$ single crystals is investigated in the range from $T_c$ to…

Ultra-dense domain walls are increasingly important for many devices but their microscopic properties are so far not fully understood. Here we use molecular dynamic simulations to study the domain wall stability in the prototypical…

A newly developed fast molecular-dynamics method is applied to BaTiO3 ferroelectric thin-film capacitors with short-circuited electrodes or under applied voltage. The molecular-dynamics simulations based on a first-principles effective…

We examine three dense high-Z scintillating crystals for the $\mu \to e$ conversion experiment using the GEANT4 simulation toolkit. The full energy deposition, albedo, and longitudinal and lateral energy leakages for all crystal assemblies…

Detailed magnetization, specific heat, and $^7$Li nuclear magnetic resonance (NMR) measurements on single crystals of the hyperhoneycomb Kitaev magnet $\beta$-Li$_2$IrO$_3$ are reported. At high temperatures, {\cred anisotropy of the…

An effective Hamiltonian scheme is developed to investigate structural and magnetic properties of BiFeO3 nanodots under short-circuit-like electrical boundary conditions. Various striking effects are discovered. Examples include (a) scaling…

We report the temperature-dependent complex dielectric function of pristine bulk SrTiO$_3$ between 4.2 and 300 K within the energy range of 0.6-6.5 eV determined by spectroscopic ellipsometry. Fundamental indirect and direct band-gap…

CrI$_{3}$ is considered to be a promising candidate for spintronic devices and data storage. We derived the Heisenberg Hamiltonian for CrI$_{3}$ from density functional calculations using the Liechtenstein formula. Moreover, the…

We have systematically investigated the magnetic properties and magnetocaloric effect (MCE) in $R$MnO$_3$ ($R$$=$Dy, Tb, Ho and Yb) single crystals. Above a critical value of applied field ($H_c$), $R$MnO$_3$ undergo a first-order…