Estudio DFT de propiedades estructurales y electrónicas del Ti en las fases α, β, ω fcc y ZnO

D. Pacheco S.; John H. Díaz F.; Luis C. Jiménez B.

Estudio DFT de propiedades estructurales y electrónicas del Ti en las fases α, β, ω fcc y ZnO

Translated title of the contribution: DFT study of structural and electronic properties of Ti in phases α, β, ω, fcc and ZnO

D. Pacheco S.
, John H. Díaz F.
, Luis C. Jiménez B.

Research output: Contribution to journal › Article › peer-review

Abstract

Calculations were performed from first principles, using density functional theory of structural and electronic properties of titanium, Ti, in its natural phases type(α), Ti(β), Ti(ω). Further calculations are made in the fcc structures and zinc blende (ZnO) as its possible theoretical crystallization phases. The lattice constant, the bulk modulus, the total energy, the band structure and density of states of Ti, were also obtained.

Translated title of the contribution	DFT study of structural and electronic properties of Ti in phases α, β, ω, fcc and ZnO
Original language	Spanish
Pages (from-to)	43-45
Number of pages	3
Journal	Revista Colombiana de Fisica
Volume	46
Issue number	2
State	Published - 2014

Cite this

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title = "Estudio DFT de propiedades estructurales y electr{\'o}nicas del Ti en las fases α, β, ω fcc y ZnO",

abstract = "Calculations were performed from first principles, using density functional theory of structural and electronic properties of titanium, Ti, in its natural phases type(α), Ti(β), Ti(ω). Further calculations are made in the fcc structures and zinc blende (ZnO) as its possible theoretical crystallization phases. The lattice constant, the bulk modulus, the total energy, the band structure and density of states of Ti, were also obtained.",

keywords = "Electronic properties, First principles, Structural properties, Titanium",

author = "\{Pacheco S.\}, D. and \{D{\'i}az F.\}, \{John H.\} and \{Jim{\'e}nez B.\}, \{Luis C.\}",

year = "2014",

language = "Espa{\~n}ol ",

volume = "46",

pages = "43--45",

journal = "Revista Colombiana de Fisica",

issn = "0120-2650",

publisher = "Pontificia Universidad Javeriana",

number = "2",

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T1 - Estudio DFT de propiedades estructurales y electrónicas del Ti en las fases α, β, ω fcc y ZnO

AU - Pacheco S., D.

AU - Díaz F., John H.

AU - Jiménez B., Luis C.

PY - 2014

Y1 - 2014

N2 - Calculations were performed from first principles, using density functional theory of structural and electronic properties of titanium, Ti, in its natural phases type(α), Ti(β), Ti(ω). Further calculations are made in the fcc structures and zinc blende (ZnO) as its possible theoretical crystallization phases. The lattice constant, the bulk modulus, the total energy, the band structure and density of states of Ti, were also obtained.

AB - Calculations were performed from first principles, using density functional theory of structural and electronic properties of titanium, Ti, in its natural phases type(α), Ti(β), Ti(ω). Further calculations are made in the fcc structures and zinc blende (ZnO) as its possible theoretical crystallization phases. The lattice constant, the bulk modulus, the total energy, the band structure and density of states of Ti, were also obtained.

KW - Electronic properties

KW - First principles

KW - Structural properties

KW - Titanium

UR - https://www.scopus.com/pages/publications/84921972724

M3 - Artículo

AN - SCOPUS:84921972724

SN - 0120-2650

VL - 46

SP - 43

EP - 45

JO - Revista Colombiana de Fisica

JF - Revista Colombiana de Fisica

IS - 2

ER -

Estudio DFT de propiedades estructurales y electrónicas del Ti en las fases α, β, ω fcc y ZnO

Abstract

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