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

Using density functional theory (DFT), the structural, mechanical, electronic, thermal, and optical properties of Hf2AB (A = Pb, Bi) borides were studied, considering the pressure effect up to 50 GPa. The lattice constants were found to be…

First-principles calculations were performed, and the results from the study of structural, electronic and elastic properties of zincblende III-arsenide binary compounds (BAs, AlAs, GaAs and InAs) are presented. These properties have been…

57Fe Mossbauer spectroscopy was used to perform a microscopic study on the extremely pressure and strain sensitive compound, CaFe2As2, with different degrees of strain introduced by grinding and annealing. At the base temperature, in the…

We present a detailed study of the combined effects of Sr substitution and hydrostatic pressure on the ground-state properties of CaFe$_2$As$_2$. Measurements of the electrical resistance and magnetic susceptibility, both at ambient and…

The nature of the pairing state in iron-based superconductors is the subject of much debate. Here we argue that in one material, the stoichiometric iron pnictide KFe2As2, there is overwhelming evidence for a d-wave pairing state,…

We report the synthesis and basic physical properties of single crystals of CaFe2As2, an isostructural compound to BaFe2As2 which has been recently doped to produce superconductivity. CaFe2As2 crystalizes in the ThCr2Si2 structure with…

The Ce$_2$Fe$_{17}$ intermetallic compound has been studied intensely for several decades; its low-temperature state is reported experimentally either as ferromagnetic or antiferromagnetic by different authors, with a measured ordering…

We report a combination of Fe K$\beta$ x-ray emission spectroscopy and $ab$-intio calculations to investigate the correlation between structural and magnetic degrees of freedom in CaFe$_{2}$(As$_{1-x}$P$_{x} $)$_{2}$. The puzzling…

The elastic, thermodynamic, and electronic properties of fluorite RuO_2 under high pressure are investigated by plane-wave pseudopotential density functional theory. The optimized lattice parameters, elastic constants, bulk modulus, and…

In this supplemental document we explain the details of our ab initio density functional theory calculations and crystal structure searches performed in CaF2 under pressure. Also we report the computed P-dependence of the formation energy…

Using {\it ab initio} molecular dynamics we investigate the electronic and lattice structure of $A$Fe$_2$As$_2$ ($A$=Ca, Sr, Ba) under pressure. We find that the structural phase transition (orthorhombic to tetragonal symmetry) is always…

CaFe2As2 exhibits collapsed tetragonal (cT) structure and varied exotic behavior under pressure at low temperatures that led to debate on linking the structural changes to its exceptional electronic properties like superconductivity,…

While in strongly correlated materials one often focuses on local electronic correlations, the influence of non-local exchange and correlation effects beyond band-theory can be pertinent in systems with more extended orbitals. Thus in many…

Through a systematic high resolution angle-resolved photoemission study of the iron pnictide compounds (Ba,Sr)Fe$_2$As$_2$, we show that the electronic structures of these compounds are significantly reconstructed across the spin density…

We perform first principles calculations on CaFe2As2 under hydrostatic pressure. Our total energy calculations show that though the striped antiferromagnetic (AFM) orthorhombic (OR) phase is favored at P=0, a non-magnetic collapsed…

Understanding the Fermi surface and low-energy excitations of iron or cobalt pnictides is crucial for assessing electronic instabilities such as magnetic or superconducting states. Here, we propose and implement a new approach to compute…

The electronic and magnetic properties of BaTi$_{2}$As$_{2}$O have been investigated using both the first-principles and analytical methods. The full-potential linearized augmented plane-wave calculations show that the most stable state is…

By means of one-step model calculations the strong in-plane anisotropy seen in angle-resolved photoemission of the well-known iron pnictide prototype compounds BaFe$_2$As$_2$ and Ba(Fe$_{1-x}$Co$_x$)$_2$As$_2$ in their low-temperature…

The appearance of superconductivity at ambient pressures in the undoped iron pnictide parent compound SrFe2As2 is studied experimentally using several techniques and approaches to aid in understanding the nature of this phase. Low…

We present the results of an investigation of both the magnetic and structural phase transitions in a high quality single crystalline sample of the undoped, iron pnictide compound BaFe$_2$As$_2$. Both phase transitions are characterized via…