Electronic properties of tantalum pentoxide polymorphs from first-principles calculations

Lee, J.; Lu, W.; Kioupakis, E.

doi:10.1063/1.4901939

Title: Electronic properties of tantalum pentoxide polymorphs from first-principles calculations

Authors:

Lee, J. ^[1];

^[2]; Kioupakis, E. ^[3]

Department of Materials Science and Engineering, University of Michigan, Ann Arbor 48109, USA, Department of Electrical Engineering and Computer Science, University of Michigan, Ann Arbor 48109, USA
Department of Electrical Engineering and Computer Science, University of Michigan, Ann Arbor 48109, USA
Department of Materials Science and Engineering, University of Michigan, Ann Arbor 48109, USA

Publication Date:: Wed Nov 19 00:00:00 EST 2014

Sponsoring Org.:: USDOE

OSTI Identifier:: 1224307

Grant/Contract Number:: AC02-05CH11231

Resource Type:: Publisher's Accepted Manuscript

Journal Name:: Applied Physics Letters

Additional Journal Information:: Journal Name: Applied Physics Letters Journal Volume: 105 Journal Issue: 20; Journal ID: ISSN 0003-6951

Publisher:: American Institute of Physics

Country of Publication:: United States

Language:: English

Citation Formats


                    Lee, J., Lu, W., and Kioupakis, E. Electronic properties of tantalum pentoxide polymorphs from first-principles calculations.  United States: N. p., 2014. 
Web.  doi:10.1063/1.4901939.

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                    Lee, J., Lu, W., & Kioupakis, E. Electronic properties of tantalum pentoxide polymorphs from first-principles calculations.  United States.  https://doi.org/10.1063/1.4901939

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                    Lee, J., Lu, W., and Kioupakis, E. Wed .  
"Electronic properties of tantalum pentoxide polymorphs from first-principles calculations".  United States.  https://doi.org/10.1063/1.4901939.

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@article{osti_1224307,

  title        = {Electronic properties of tantalum pentoxide polymorphs from first-principles calculations},

  author       = {Lee, J. and Lu, W. and Kioupakis, E.},

  abstractNote = {},

  doi          = {10.1063/1.4901939},

  journal      = {Applied Physics Letters},

  number       = 20,

  volume       = 105,

  place        = {United States},

  year         = {Wed Nov 19 00:00:00 EST 2014},

  month        = {Wed Nov 19 00:00:00 EST 2014}

}

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Works referenced in this record:

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Title: Electronic properties of tantalum pentoxide polymorphs from first-principles calculations

Citation Formats

UV-O/sub 3/ and dry-O/sub 2/: Two-step-annealed chemical vapor-deposited Ta/sub 2/O/sub 5/ films for storage dielectrics of 64-Mb DRAMs journal, March 1991

Generalized Gradient Approximation Made Simple journal, October 1996

Prediction of hexagonal Ta 2 O 5 structure by first-principles calculations journal, May 1997

A molecular dynamics method for simulations in the canonical ensemble journal, June 1984

Effect of heat treatment on the structure of L-Ta2O5: journal, November 2003

Defect dominated charge transport in amorphous Ta2O5 thin films journal, July 2000

Projector augmented-wave method journal, December 1994

Maximally localized Wannier functions: Theory and applications journal, October 2012

Novel Delta-Ta 2 O 5 Structure Obtained from DFT Calculations journal, June 2014

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set journal, July 1996

Extended x‐ray absorption fine structure analysis of the difference in local structure of tantalum oxide capacitor films produced by various annealing methods journal, April 1995

BerkeleyGW: A massively parallel computer package for the calculation of the quasiparticle and optical properties of materials and nanostructures journal, June 2012

Material constants of new piezoelectric Ta 2 O 5 thin films journal, July 1990

Rietveld analysis of X-ray diffraction pattern from β-Ta2O5 oxide journal, May 2002

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set journal, October 1996

From ultrasoft pseudopotentials to the projector augmented-wave method journal, January 1999

Surface Acoustic Wave Properties of Amorphous Ta 2 O 5 and Nb 2 O 5 Thin Films Prepared by Radio Frequency Sputtering journal, July 2012

Tantalum pentoxide (Ta2O5) thin films for advanced dielectric applications journal, May 1998

Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium journal, May 1994

Structural systematics in the binary system Ta2O5–WO3. V. The structure of the low-temperature form of tantalum oxide L-Ta2O5 journal, May 1971

Electron correlation in semiconductors and insulators: Band gaps and quasiparticle energies journal, October 1986

Moser's C-Line, the Apparent Multiplicity m′ and Modules in Descriptions of L-Ta2O5 and Related Structures journal, August 2001

Preparation and performances of nanosized Ta2O5 powder photocatalyst journal, January 2005

Canonical dynamics: Equilibrium phase-space distributions journal, March 1985

Electronic structures of oxygen-deficient Ta 2 O 5 journal, April 2013

Factors controlling the structure of sputtered Ta films journal, May 1973

Ab initiomolecular dynamics for liquid metals journal, January 1993

Unravelling the interplay of crystal structure and electronic band structure of tantalum oxide (Ta 2 O 5 ) journal, January 2013

Electronic structure and charge transport properties of amorphous Ta2O5 films journal, May 2008

The O-Ta (Oxygen-Tantalum) system journal, January 1996

A fast, high-endurance and scalable non-volatile memory device made from asymmetric Ta2O5−x/TaO2−x bilayer structures journal, July 2011

First-principles simulations on bulk Ta2O5 and Cu/Ta2O5/Pt heterojunction: Electronic structures and transport properties journal, November 2009

First-principles studies of Ta 2 O 5 polymorphs journal, April 2011

Hidden Structural Order in Orthorhombic Ta 2 O 5 journal, June 2013

Complementary resistive switching in tantalum oxide-based resistive memory devices journal, May 2012

Electronic structure and stability of low symmetry Ta 2 O 5 polymorphs : Electronic structure and stability of low symmetry Ta journal, May 2014

An X-Ray Investigation of the Tantalum-Oxygen System. journal, January 1954

UV-O/sub 3/ and dry-O/sub 2/: Two-step-annealed chemical vapor-deposited Ta/sub 2/O/sub 5/ films for storage dielectrics of 64-Mb DRAMs
journal, March 1991

Generalized Gradient Approximation Made Simple
journal, October 1996

Prediction of hexagonal ${Ta}_{2}$ $O_{5}$ structure by first-principles calculations
journal, May 1997

A molecular dynamics method for simulations in the canonical ensemble
journal, June 1984

Effect of heat treatment on the structure of L-Ta2O5:
journal, November 2003

Defect dominated charge transport in amorphous Ta2O5 thin films
journal, July 2000

Projector augmented-wave method
journal, December 1994

Maximally localized Wannier functions: Theory and applications
journal, October 2012

Novel Delta-Ta ₂ O ₅ Structure Obtained from DFT Calculations
journal, June 2014

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996

Extended x‐ray absorption fine structure analysis of the difference in local structure of tantalum oxide capacitor films produced by various annealing methods
journal, April 1995

BerkeleyGW: A massively parallel computer package for the calculation of the quasiparticle and optical properties of materials and nanostructures
journal, June 2012

Material constants of new piezoelectric Ta ₂ O ₅ thin films
journal, July 1990

Rietveld analysis of X-ray diffraction pattern from β-Ta2O5 oxide
journal, May 2002

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996

From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999

Surface Acoustic Wave Properties of Amorphous Ta ₂ O ₅ and Nb ₂ O ₅ Thin Films Prepared by Radio Frequency Sputtering
journal, July 2012

Tantalum pentoxide (Ta2O5) thin films for advanced dielectric applications
journal, May 1998

Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium
journal, May 1994

Structural systematics in the binary system Ta2O5–WO3. V. The structure of the low-temperature form of tantalum oxide L-Ta2O5
journal, May 1971

Electron correlation in semiconductors and insulators: Band gaps and quasiparticle energies
journal, October 1986

Moser's C-Line, the Apparent Multiplicity m′ and Modules in Descriptions of L-Ta2O5 and Related Structures
journal, August 2001

Preparation and performances of nanosized Ta2O5 powder photocatalyst
journal, January 2005

Canonical dynamics: Equilibrium phase-space distributions
journal, March 1985

Electronic structures of oxygen-deficient Ta ₂ O ₅
journal, April 2013

Factors controlling the structure of sputtered Ta films
journal, May 1973

Ab initiomolecular dynamics for liquid metals
journal, January 1993

Unravelling the interplay of crystal structure and electronic band structure of tantalum oxide (Ta ₂ O ₅ )
journal, January 2013

Electronic structure and charge transport properties of amorphous Ta2O5 films
journal, May 2008

The O-Ta (Oxygen-Tantalum) system
journal, January 1996

A fast, high-endurance and scalable non-volatile memory device made from asymmetric Ta₂O_5−x/TaO_2−x bilayer structures
journal, July 2011

First-principles simulations on bulk Ta2O5 and Cu/Ta2O5/Pt heterojunction: Electronic structures and transport properties
journal, November 2009

First-principles studies of Ta $_{2}$ O $_{5}$ polymorphs
journal, April 2011

Hidden Structural Order in Orthorhombic ${Ta}_{2} O_{5}$
journal, June 2013

Complementary resistive switching in tantalum oxide-based resistive memory devices
journal, May 2012

Electronic structure and stability of low symmetry Ta ₂ O ₅ polymorphs : Electronic structure and stability of low symmetry Ta
journal, May 2014

An X-Ray Investigation of the Tantalum-Oxygen System.
journal, January 1954