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Title: The structural, electronic and dynamic properties of the L1{sub 2}- type Co{sub 3}Ti alloy

The structural, electronic and dynamic properties of the cubic Co{sub 3}Ti alloy in L1{sub 2} structure have been investigated using a pseudopotential plane wave (PP-PW) method within the generalized gradient approximation proposed by Perdew–Burke–Ernzerhof (GGA-PBE). The structural properties, including the lattice constant, the bulk modulus and its pressure derivative agree reasonably with the previous results. The density of state (DOS), projected density of state (PDOS) and electronic band structure are also reported. The DOS shows that Co{sub 3}Ti alloy has a metallic character since the energy bands cross the Fermi level. The density of states at Fermi level mainly comes from the Co-3d states. Phonon dispersion curves and their corresponding total densities of states were obtained using a linear response in the framework of the density functional perturbation theory. All computed phonon frequencies are no imaginer and thus, Co{sub 3}Ti alloy is dynamically stable. The zone center phonon modes have been founded to be 9.307, 9.626 and 13.891 THz for Co{sub 3}Ti.
Authors:
 [1] ;  [2]
  1. Ahi Evran Üniversitesi Eğitim Fakültesi, İlköğretim Bölümü, Kırşehir (Turkey)
  2. Ahi Evran Üniversitesi, Fen Edebiyat Fakültesi, Fizik Bölümü, Kırşehir (Turkey)
Publication Date:
OSTI Identifier:
22307922
Resource Type:
Journal Article
Resource Relation:
Journal Name: AIP Conference Proceedings; Journal Volume: 1618; Journal Issue: 1; Conference: ICCMSE 2014: International conference on computational methods in science and engineering 2014, Athens (Greece), 4-7 Apr 2014; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; APPROXIMATIONS; COBALT BASE ALLOYS; CUBIC LATTICES; DENSITY FUNCTIONAL METHOD; ELECTRONIC STRUCTURE; ENERGY-LEVEL DENSITY; FERMI LEVEL; LATTICE PARAMETERS; PERTURBATION THEORY; PHONONS; TITANIUM ALLOYS; WAVE PROPAGATION