Ab-initio study of C15-type Laves phase superconductor LaRu2
نویسندگان
چکیده
منابع مشابه
Irradiation-induced formation of nanocrystallites with C15 Laves phase structure in bcc iron.
A three-dimensional periodic structure is proposed for self-interstitial clusters in body-centered-cubic metals, as opposed to the conventional two-dimensional loop morphology. The underlying crystal structure corresponds to the C15 Laves phase. Using density functional theory and interatomic potential calculations, we demonstrate that in α-iron these C15 aggregates are highly stable and immobi...
متن کاملAb initio and charge study of phospholipids in gas phase and solution
phospholipids are important for the biological lipid and are commonly used in biophysical studies.A quantumcalculation for two phospholipids Dipalmitoylphosphatidylethanolamine and dipalmitoylphosphatidic acidwere performed using the abinitio software. Geometry optimization structures were obtained at RHF level using3-21G, 6-31G*. These basis sets were used To understanding the effects of envir...
متن کاملAb initio compressive phase retrieval
Any object on earth has two fundamental properties: it is finite, and it is made of atoms. Structural information about an object can be obtained from diffraction amplitude measurements that account for either one of these traits. Nyquist-sampling of the Fourier amplitudes is sufficient to image single particles of finite size at any resolution. Atomic resolution data is routinely used to image...
متن کاملAb initio study of phase equilibria in TiC(x).
The phase diagram for the vacancy-ordered structures in the substoichiometric TiC(x) (x = 0.5-1.0) has been established from Monte Carlo simulations with the long-range pair and multisite effective interactions obtained from ab initio calculations. Three ordered superstructures of vacancies (Ti(2)C, Ti(3)C(2), and Ti(6)C(5)) are found to be ground state configurations. Their stability has been ...
متن کاملAb initio study of silicon in the R8 phase
We present a detailed ab initio study of the electronic and structural properties of the recently discovered R8 phase of silicon. Within the framework of density-functional theory in the local-density approximation and using pseudopotentials with a plane-wave basis, we study the energetics of the R8 phase compared to the other tetrahedrally bonded diamond, b-Sn, and BC8 phases. The bonding prop...
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: Cogent Physics
سال: 2017
ISSN: 2331-1940
DOI: 10.1080/23311940.2017.1360461