相关论文: mechanical properties of CaFe2As2 ab-initio study

The dinitrides CN2, SiN2, and GeN2 in assumed pyrite-type structures are studied by means of density functional theory using both ultrasoft pseudopotentials and the augmented spherical wave (ASW) method. The former two materials constitute…

We use transport and neutron scattering to study electronic, structural, and magnetic properties of the electron-doped BaFe$_{2-x}$Ni$_x$As$_2$ iron pnictides in the external stress free detwinned state. Using a specially designed in-situ…

The iron-based pnictide LaFe2As2 is not superconducting as-synthesized, but it becomes such below Tc around 12 K upon annealing, as a consequence of a structural transition from a phase with collapsed tetragonal crystal structure to an…

First-principles molecular dynamics simulations based on density-functional theory and the projector augmented wave (PAW) technique have been used to study the structural and dynamical properties of liquid iron under Earth's core…

Recent density functional theory (DFT) calculations for KFe2As2 have shown to be insufficient to satisfactorily describe angle-resolved photoemission (ARPES) measurements as well as observed de Haas van Alphen (dHvA) frequencies. In the…

Using the density functional theory (DFT) with the generalized gradient approximation (GGA), the structural and electronic properties of wurtzite AlN, GaN, InN, and their related alloys, Al$_x$Ga$_{1-x}$N and In$_x$Ga$_{1-x}$N, were…

By using ab initio methods on different levels we study the magnetic ground state of (finite) atomic wires deposited on metallic surfaces. A phenomenological model based on symmetry arguments suggests that the magnetization of a…

Physical properties of a pyrohafnate compound Pr2Hf2O7 have been investigated by ac magnetic susceptibility \chi_ ac(T), dc magnetic susceptibility \chi(T), isothermal magnetization M(H) and heat capacity C_p(T) measurements on…

Using resistivity, heat-capacity, thermal-expansion, and susceptibility measurements we study the normal-state behavior of KFe2As2. We find that both the Sommerfeld coefficient gamma = 103 mJ mol-1 K-2 and the Pauli susceptibility chi =…

Half-metallicity, low magnetic damping and high curie temperature (TC) are crucial for application in spintronics and full Heusler alloys in this regard exhibit remarkable properties. Herein, we have considered Co2FeAl (CFA) and Fe2CoAl…

Results are presented of a fully ab-initio calculation of impact ionization rates in GaAs within the density functional theory framework, using a screened-exchange formalism and the highly precise all-electron full-potential linearized…

High pressure in-situ synchrotron X-ray diffraction experiments were performed on Ag2Te up to 42.6 GPa at room temperature and four phases were identified. Phase I ({\beta}-Ag2Te) transformed into phase II at 2.4 GPa, and phase III and…

We have investigated the infrared and Raman optical properties of BaMn2As2 in the ab-plane and along the c-axis. The most prominent features in the infrared spectra are the Eu and A2u phonon modes which show clear TO-LO splitting from the…

We studied the structural, electronic, mechanical, and thermodynamic properties of N2CaNa full Heusler alloys using density functional theory (DFT). Results for the structural analysis establishes structural stability with a minimum…

The magnetic properties of iron-based superconductors $A$Fe$_2$As$_2$ ($A=$K, Cs, and Rb), which are characterized by the V-shaped dependence of the critical temperature ($T_{\rm c}$) on pressure ($P$) were studied by means of the muon spin…

A small in-plane external uniaxial pressure has been widely used as an effective method to acquire single domain iron pnictide BaFe$_2$As$_2$, which exhibits twin-domains without uniaxial strain below the tetragonal-to-orthorhombic…

DFT and AIMD are used to investigate the structural, stability, electronic, thermal, and optical properties of the quasi-2D C2N2O structure. The structure exhibits thermal and energy stability, signifying robustness under ambient…

The structural, electronic, magnetic and ferroelectric properties of Pb free double perovskite multiferroic Bi2FeTiO6 are investigated using density functional theory within the general gradient approximation (GGA) method. Our structural…

We carried out combined transport and optical measurements for BaFe2As2 and five isostructural transition-metal (TM) pnictides. The low-energy optical conductivity spectra of these compounds are, to a good approximation, decomposed into a…

BaPd2As2 belongs to 122 pnictide group, famous for exhibiting superconductivity at high temperatures and other electronic correlations. Unlike the 122 iron arsenides, BaPd2As2 exhibits superconductivity at low temperature when realized in…