Recent progress in ab initio simulations of hafnia-based gate stacks

Ab initio calculation of the CdSe/CdTe heterojunction band offset using the local-density approximation-1/2 technique with spin-orbit corrections

(2012) M. Ribeiro et al.   JOURNAL OF APPLIED PHYSICS

Metal oxide memories based on thermochemical and valence change mechanisms

(2012) J. Joshua Yang et al.   MRS BULLETIN

Ab initiostudy of phase transition and dielectric constants of high-κHfO2as a function of Ge alloying

(2012) A. Debernardi   PHYSICAL REVIEW B

New Perspective on Formation Energies and Energy Levels of Point Defects in Nonmetals

(2012) R. Ramprasad et al.   PHYSICAL REVIEW LETTERS

Sulfur passivation effect on HfO2/GaAs interface: A first-principles study

(2011) Weichao Wang et al.   APPLIED PHYSICS LETTERS

Ab initio calculation of effective work functions for a TiN/HfO2/SiO2/Si transistor stack

(2011) Pierre-Yves Prodhomme et al.   APPLIED PHYSICS LETTERS

Defect states at III-V semiconductor oxide interfaces

(2011) L. Lin et al.   APPLIED PHYSICS LETTERS

Thickness measurement of a thin hetero-oxide film with an interfacial oxide layer by X-ray photoelectron spectroscopy

(2011) Kyung Joong Kim et al.   APPLIED SURFACE SCIENCE

First-principles calculation of the AlAs/GaAs interface band structure using a self-energy–corrected local density approximation

(2011) M. Ribeiro et al.   EPL

Electrode dependence of filament formation in HfO2 resistive-switching memory

(2011) Kuan-Liang Lin et al.   JOURNAL OF APPLIED PHYSICS

The stability and work function of TaCxN1−x alloy surfaces

(2011) H. Zhu et al.   JOURNAL OF APPLIED PHYSICS

Atomic mechanism of electric dipole formed at high-K: SiO2 interface

(2011) L. Lin et al.   JOURNAL OF APPLIED PHYSICS

Si passivation effects on atomic bonding and electronic properties at HfO2/GaAs interface: A first-principles study

(2011) Weichao Wang et al.   JOURNAL OF APPLIED PHYSICS

Development of hafnium based high-k materials—A review

(2011) J.H. Choi et al.   MATERIALS SCIENCE & ENGINEERING R-REPORTS

Identification of defect levels at As/oxide interfaces through hybrid functionals

(2011) Hannu-Pekka Komsa et al.   MICROELECTRONIC ENGINEERING

Is interfacial chemistry correlated to gap states for high-k/III–V interfaces?

(2011) W. Wang et al.   MICROELECTRONIC ENGINEERING

The role of oxygen-related defects and hydrogen impurities in HfO2 and ZrO2

(2011) J.L. Lyons et al.   MICROELECTRONIC ENGINEERING

Gate Oxides Beyond SiO2

(2011) Darrell G. Schlom et al.   MRS BULLETIN

Band alignment at the SiO2/HfO2interface: Group IIIA versus group IIIB metal dopants

(2011) Xuhui Luo et al.   PHYSICAL REVIEW B

Effective work function of metals interfaced with dielectrics: A first-principles study of the Pt-HfO2interface

(2011) H. Zhu et al.   PHYSICAL REVIEW B

Band-edge problem in the theoretical determination of defect energy levels: The O vacancy in ZnO as a benchmark case

(2011) Audrius Alkauskas et al.   PHYSICAL REVIEW B

Reliability of Hybrid Functionals in Predicting Band Gaps

(2011) Manish Jain et al.   PHYSICAL REVIEW LETTERS

Formation of substoichiometric GeOx at the Ge–HfO2 interface

(2010) Peter Broqvist et al.   APPLIED PHYSICS LETTERS

Band alignment of atomic layer deposited HfO2 on clean and N passivated germanium surfaces

(2010) Abdul K. Rumaiz et al.   APPLIED PHYSICS LETTERS

Origin of HfO2/GaAs interface states and interface passivation: A first principles study

(2010) Weichao Wang et al.   APPLIED SURFACE SCIENCE

Permittivity Enhanced Atomic Layer Deposited HfO2Thin Films Manipulated by a Rutile TiO2Interlayer

(2010) Minha Seo et al.   CHEMISTRY OF MATERIALS

Impact of Interfacial Oxygen Content on Bonding, Stability, Band Offsets, and Interface States of GaAs:HfO2 Interfaces

(2010) Weichao Wang et al.   Journal of Physical Chemistry C

Ge volatilization products in high-k gate dielectrics

(2010) E. Golias et al.   MICROELECTRONIC ENGINEERING

Bonding and gap states at GaAs-oxide interfaces

(2010) John Robertson et al.   MICROELECTRONIC ENGINEERING

A hybrid functional scheme for defect levels and band alignments at semiconductor-oxide interfaces

(2010) Peter Broqvist et al.   PHYSICA STATUS SOLIDI A-APPLICATIONS AND MATERIALS SCIENCE

Defect levels through hybrid density functionals: Insights and applications

(2010) Audrius Alkauskas et al.   PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS

Stability and work function ofTiCxN1−xalloy surfaces: Density functional theory calculations

(2010) H. Zhu et al.   PHYSICAL REVIEW B

Phase equilibria atSi-HfO2andPt-HfO2interfaces from first principles thermodynamics

(2010) H. Zhu et al.   PHYSICAL REVIEW B

Quasiparticle calculations of the electronic properties ofZrO2andHfO2polymorphs and their interface with Si

(2010) Myrta Grüning et al.   PHYSICAL REVIEW B

Point defect chemistry in amorphousHfO2: Density functional theory calculations

(2010) C. Tang et al.   PHYSICAL REVIEW B

Electronic band structure of zirconia and hafnia polymorphs from theGWperspective

(2010) Hong Jiang et al.   PHYSICAL REVIEW B

Accurate defect levels obtained from the HSE06 range-separated hybrid functional

(2010) Peter Deák et al.   PHYSICAL REVIEW B

Si-compatible candidates for high-κdielectrics with thePbnmperovskite structure

(2010) Sinisa Coh et al.   PHYSICAL REVIEW B

Alignment of defect levels and band edges through hybrid functionals: Effect of screening in the exchange term

(2010) Hannu-Pekka Komsa et al.   PHYSICAL REVIEW B

Redox-Based Resistive Switching Memories - Nanoionic Mechanisms, Prospects, and Challenges

(2009) Rainer Waser et al.   ADVANCED MATERIALS

High-κ/Metal Gate Science and Technology

(2009) Supratik Guha et al.   Annual Review of Materials Research

Systematic study on work-function-shift in metal/Hf-based high-k gate stacks

(2009) Yuki Kita et al.   APPLIED PHYSICS LETTERS

Model of interface states at III-V oxide interfaces

(2009) John Robertson   APPLIED PHYSICS LETTERS

First principles investigation of defect energy levels at semiconductor-oxide interfaces: Oxygen vacancies and hydrogen interstitials in the Si–SiO2–HfO2 stack

(2009) Peter Broqvist et al.   JOURNAL OF APPLIED PHYSICS

Band offsets and work function control in field effect transistors

(2009) John Robertson   JOURNAL OF VACUUM SCIENCE & TECHNOLOGY B

Extended Frenkel pairs and band alignment at metal-oxide interfaces

(2009) O. Sharia et al.   PHYSICAL REVIEW B

Accurate prediction of theSi/SiO2interface band offset using the self-consistentab initioDFT/LDA-1/2 method

(2009) Mauro Ribeiro et al.   PHYSICAL REVIEW B

Monoclinic to tetragonal transformations in hafnia and zirconia: A combined calorimetric and density functional study

(2009) Xuhui Luo et al.   PHYSICAL REVIEW B

Defect Formation Energies without the Band-Gap Problem: Combining Density-Functional Theory and theGWApproach for the Silicon Self-Interstitial

(2009) Patrick Rinke et al.   PHYSICAL REVIEW LETTERS

FullyAb InitioFinite-Size Corrections for Charged-Defect Supercell Calculations

(2009) Christoph Freysoldt et al.   PHYSICAL REVIEW LETTERS

Energy barriers at interfaces of (100)GaAs with atomic layer deposited Al2O3 and HfO2

(2008) V. V. Afanas’ev et al.   APPLIED PHYSICS LETTERS

Band alignments and defect levels in Si–HfO2 gate stacks: Oxygen vacancy and Fermi-level pinning

(2008) Peter Broqvist et al.   APPLIED PHYSICS LETTERS

Energy-band alignments of HfO2 on p-GaAs substrates

(2008) Goutam Kumar Dalapati et al.   APPLIED PHYSICS LETTERS

Oxygen defect accumulation at Si:HfO2 interfaces

(2008) C. Tang et al.   APPLIED PHYSICS LETTERS

Te-induced modulation of the Mo∕HfO2 interface effective work function

(2008) Ka Xiong et al.   APPLIED PHYSICS LETTERS

A study of Hf vacancies at Si:HfO2 heterojunctions

(2008) C. Tang et al.   APPLIED PHYSICS LETTERS

Permittivity enhancement of hafnium dioxide high-κ films by cerium doping

(2008) P. R. Chalker et al.   APPLIED PHYSICS LETTERS

Segregation of oxygen vacancy at metal-HfO2 interfaces

(2008) Eunae Cho et al.   APPLIED PHYSICS LETTERS

The effect of dopants on the dielectric constant of HfO[sub 2] and ZrO[sub 2] from first principles

(2008) Dominik Fischer et al.   APPLIED PHYSICS LETTERS

Local properties at interfaces in nanodielectrics: An ab initio computational study

(2008) Ning Shi et al.   IEEE TRANSACTIONS ON DIELECTRICS AND ELECTRICAL INSULATION

Electrical, structural, and chemical properties of HfO2 films formed by electron beam evaporation

(2008) K. Cherkaoui et al.   JOURNAL OF APPLIED PHYSICS

Impact of incorporated Al on the TiN/HfO[sub 2] interface effective work function

(2008) Ka Xiong et al.   JOURNAL OF APPLIED PHYSICS

Effect of ionic substitutions on the structure and dielectric properties of hafnia: A first principles study

(2008) Eric Cockayne   JOURNAL OF APPLIED PHYSICS

Stabilization of the high-k tetragonal phase in HfO2: The influence of dopants and temperature from ab initio simulations

(2008) Dominik Fischer et al.   JOURNAL OF APPLIED PHYSICS

Epitaxial anatase HfO2 on high-mobility substrate for ultra-scaled CMOS devices

(2008) A. Debernardi et al.   MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING

Structural, electronic and magnetic properties of the surfaces of tetragonal and cubic HfO2

(2008) J I Beltrán et al.   NEW JOURNAL OF PHYSICS

Approximation to density functional theory for the calculation of band gaps of semiconductors

(2008) Luiz G. Ferreira et al.   PHYSICAL REVIEW B

Band offsets of ultrathin high-κoxide films with Si

(2008) Eric Bersch et al.   PHYSICAL REVIEW B

Defect Energy Levels in Density Functional Calculations: Alignment and Band Gap Problem

(2008) Audrius Alkauskas et al.   PHYSICAL REVIEW LETTERS

Band Offsets at Semiconductor-Oxide Interfaces from Hybrid Density-Functional Calculations

(2008) Audrius Alkauskas et al.   PHYSICAL REVIEW LETTERS

Decoupling the Fermi-level pinning effect and intrinsic limitations on p-type effective work function metal electrodes

(2007) Huang-Chun Wen et al.   MICROELECTRONIC ENGINEERING