Construction of A−B heterolayer intermetallic crystals: Case studies of the 1144-phase TM-phosphides AB (TM) 4P4 (TM=Fe, Ru, Co, Ni)
نویسندگان
چکیده
The discovery of the 1144-phase, e.g. CaKFe$_4$As$_4$, creates opportunities to build novel intermetallics with alternative stacking two parent compounds. Here we formalize idea by defining a class bulk crystalline solids $A$-$B$ (including 1144-phases and beyond), which is generalization hetero-structures from few-layer or thin-film semi-conductors intermetallics. Theoretically, four families phosphides \textit{AB}(TM)$_4$P$_4$ (TM=Fe, Ru, Co, Ni) are investigated first-principles calculations, wherein configurational, vibrational electronic degrees freedom considered. It predicts variety stable (especially Ru- Fe-phosphides). Stability rules found structural/electronic properties discussed. Experimentally, synthesize high-purity CaKRu$_4$P$_4$ as proof principle example. synthetic method simple easily applied. Moreover, it alludes strategy explore complex multi-component compounds, facilitated phase diagram coordinated collective descriptors.
منابع مشابه
analysis of reading comprehension needs of the students of paramedical studies: the case of the students of health information management (him)
چکیده ندارد.
15 صفحه اولa study on construction of iranian life tables: the case study of modified brass logit system
چکیده ندارد.
15 صفحه اولAb initio and DFT studies on tautomerism of 5-methyl cytosine in gaseous phase
Ab initio and DFT methods have been used to study the seven tautomeric forms of 5-methylcytosine molecule.The related tautomer in gas phase have been studied at HF/6-31G, HF/6-31G* and B3LYP/6-31G* levels oftheory. The structures,enthalpies,entropies,Gibbs free energies,relative tautomerization energies of tautomersand tautomeric equilibrium constants were compared and analyzed along with full ...
متن کاملGrowth of CsI(Tl) crystals doped with Ca and Tm and investigation of its scintillation characteristics
In this work, the growth of CsI(Tl) crystals as gamma detector was performed using vertical Bridgman method with Ca and Tm co-dopants. For evaluation of the growth crystals, X-Ray Diffraction (XRD), photoluminescence and thermoluminescence spectra as well as recorded gamma spectra were employed. In addition, the scintillation properties including energy resolution, scintillation decay time, abs...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Physical Review Materials
سال: 2021
ISSN: ['2476-0455', '2475-9953']
DOI: https://doi.org/10.1103/physrevmaterials.5.094802