Volume 47, Issue 21

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November 2012

Special Issue: First Principles Computations

Issue Editors:

R. Ramprasad,
V. Kumar,
L. Fonseca,
B. Tuttle

38 articles in this issue

Recent advances in first principles computations in materials research
R. Ramprasad
V. Kumar
B. R. Tuttle
First Principles Computations 24 July 2012 Pages: 7313 - 7316
From the computer to the laboratory: materials discovery and design using first-principles calculations
Geoffroy Hautier
Anubhav Jain
Shyue Ping Ong
First Principles Computations 10 May 2012 Pages: 7317 - 7340
Survey of structural and electronic properties of C₆₀ on close-packed metal surfaces
Xing-Qiang Shi
Michel A. Van Hove
Rui-Qin Zhang
First Principles Computations Open access 07 March 2012 Pages: 7341 - 7355
First principles calculations of H-storage in sorption materials
Abhishek Kumar Singh
Boris I. Yakobson
First Principles Computations 24 May 2012 Pages: 7356 - 7366
First-principles DFT modeling of nuclear fuel materials
X.-Y. Liu
D. A. Andersson
B. P. Uberuaga
First Principles Computations 19 April 2012 Pages: 7367 - 7384
First-principles models for phase stability and radiation defects in structural materials for future fusion power-plant applications
D. Nguyen-Manh
M. Yu. Lavrentiev
S. L. Dudarev
First Principles Computations 30 June 2012 Pages: 7385 - 7398
Recent progress in ab initio simulations of hafnia-based gate stacks
H. Zhu
C. Tang
R. Ramprasad
First Principles Computations 26 May 2012 Pages: 7399 - 7416
Growth and interfacial properties of epitaxial oxides on semiconductors: ab initio insights
Kevin F. Garrity
Alexie M. Kolpak
Sohrab Ismail-Beigi
First Principles Computations 03 May 2012 Pages: 7417 - 7438
DNA sequencing with nanopores from an ab initio perspective
Ralph H. Scheicher
Anton Grigoriev
Rajeev Ahuja
First Principles Computations 03 July 2012 Pages: 7439 - 7446
Random-phase approximation and its applications in computational chemistry and materials science
Xinguo Ren
Patrick Rinke
Matthias Scheffler
First Principles Computations 08 June 2012 Pages: 7447 - 7471
Electron–phonon coupling and charge-transfer excitations in organic systems from many-body perturbation theory
Carina Faber
Ivan Duchemin
Xavier Blase
First Principles Computations 27 March 2012 Pages: 7472 - 7481
Native point defects in binary InP semiconductors
Rohan Mishra
Oscar D. Restrepo
Wolfgang Windl
First Principles Computations 16 June 2012 Pages: 7482 - 7497
First principles calculations of oxygen vacancy-ordering effects in resistance change memory materials incorporating binary transition metal oxides
Blanka Magyari-Köpe
Seong Geon Park
Yoshio Nishi
First Principles Computations 22 June 2012 Pages: 7498 - 7514
Properties of amorphous and crystalline titanium dioxide from first principles
Binay Prasai
Bin Cai
D. A. Drabold
First Principles Computations 03 April 2012 Pages: 7515 - 7521
Electron trapping at the lattice Ti atoms adjacent to the Nb dopant in Nb-doped rutile TiO₂
Hideyuki Kamisaka
Nanako Mizuguchi
Koichi Yamashita
First Principles Computations 27 April 2012 Pages: 7522 - 7529
A blend of first-principles and kinetic lattice Monte Carlo computation to optimize samarium-doped ceria
Pratik P. Dholabhai
James B. Adams
First Principles Computations 24 March 2012 Pages: 7530 - 7541
GGA+U method from first principles: application to reduction–oxidation properties in ceria-based oxides
Amra Peles
First Principles Computations 19 July 2012 Pages: 7542 - 7548
Pressure-dependent electronic properties of MgO polymorphs: a first-principles study of Compton profiles and autocorrelation functions
K. B. Joshi
B. K. Sharma
B. Barbiellini
First Principles Computations 10 May 2012 Pages: 7549 - 7557
First principles investigation of the structure and stability of LiNiO₂ doped with Co and Mn
Yongseon Kim
First Principles Computations 09 February 2012 Pages: 7558 - 7563
Electronic structure of Li₂O₂ {0001} surfaces
Maxwell D. Radin
Feng Tian
Donald J. Siegel
First Principles Computations 26 May 2012 Pages: 7564 - 7570
Hydrogen uptake by graphene and nucleation of graphane
Leonidas Tsetseris
Sokrates T. Pantelides
First Principles Computations 04 April 2012 Pages: 7571 - 7579
Dielectric permittivity of ultrathin PbTiO₃ nanowires from first principles
G. Pilania
R. Ramprasad
First Principles Computations 31 March 2012 Pages: 7580 - 7586
Polarization, piezoelectric properties, and elastic coefficients of In_xGa_1−xN solid solutions from first principles
L. Dong
S. P. Alpay
First Principles Computations 08 March 2012 Pages: 7587 - 7593
Ab initio studies of pristine and oxidized Cu₃Au(100) and (111) surfaces
Alexandre A. Leitão
M. Dionízio Moreira
C. A. Achete
First Principles Computations 24 April 2012 Pages: 7594 - 7600
Computing solubility products using ab initio methods
T. Klymko
M. H. F. Sluiter
First Principles Computations Open access 13 June 2012 Pages: 7601 - 7614
Role of correlation and relativistic effects in MAX phases
Weiwei Sun
Wei Luo
Rajeev Ahuja
First Principles Computations 12 June 2012 Pages: 7615 - 7620
Effects of pressure and vibration on the thermal decomposition of cubic Ti_1-xAl_xN, Ti_1-xZr_xN, and Zr_1-xAl_xN coatings: a first-principles study
Aijun Wang
Shun-Li Shang
Zi-Kui Liu
First Principles Computations 04 January 2012 Pages: 7621 - 7627
Ab initio molecular dynamics simulation of binary Ni_62.5Nb_37.5 bulk metallic glass: validation of the cluster-plus-glue-atom model
Hua Tian
Hong Liu
Bin Wen
First Principles Computations 23 February 2012 Pages: 7628 - 7634
Amorphous structure melt-quenched from defective Ge₂Sb₂Te₅
Zhimei Sun
First Principles Computations 06 June 2012 Pages: 7635 - 7641
Evolution of atomic and electronic structure of magnetic Gd-doped gold clusters
Prashant P. Shinde
Brahm Deo Yadav
Vijay Kumar
First Principles Computations 19 June 2012 Pages: 7642 - 7652
Effects of temperature and ferromagnetism on the γ-Ni/γ′-Ni₃Al interfacial free energy from first principles calculations
Zugang Mao
Christopher Booth-Morrison
David N. Seidman
First Principles Computations 27 March 2012 Pages: 7653 - 7659
First-principles study of CaCu₃B₄O₁₂ (B=Co, Rh, Ir)
Swarnakamal Mukherjee
Soumyajit Sarkar
T. Saha-Dasgupta
First Principles Computations 09 May 2012 Pages: 7660 - 7664
The role of f-states in the electronic and optical properties of rare-earth trifluorides (RF₃, R = Ce and Gd): a full potential study
Sapan Mohan Saini
First Principles Computations 24 April 2012 Pages: 7665 - 7670
Tracing magnetism and pairing in FeTe-based systems
K. Palandage
G. W. Fernando
A. N. Kocharian
First Principles Computations 09 June 2012 Pages: 7671 - 7677
Ab-initio calculation of effective exchange interactions, spin waves, and Curie temperature in L2₁- and L1₂-type local moment ferromagnets
I. Galanakis
E. Şaşıoğlu
First Principles Computations 10 February 2012 Pages: 7678 - 7685
A QM/MM approach for the study of monolayer-protected gold clusters
Sandipan Banerjee
John A. Montgomery Jr.
José A. Gascón
First Principles Computations 06 March 2012 Pages: 7686 - 7692
Critical assessment of UO₂ classical potentials for thermal conductivity calculations
Aleksandr Chernatynskiy
Charles Flint
Simon R. Phillpot
First Principles Computations 11 January 2012 Pages: 7693 - 7702
MQSPR modeling in materials informatics: a way to shorten design cycles?
N. Sukumar
Michael Krein
Curt Breneman
First Principles Computations 26 June 2012 Pages: 7703 - 7715

Volume 47, Issue 21

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