Journal of Materials Science 21/2012

First Principles Computations

Recent advances in first principles computations in materials research

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

First Principles Computations

From the computer to the laboratory: materials discovery and design using first-principles calculations

Geoffroy Hautier, Anubhav Jain, Shyue Ping Ong

Open Access First Principles Computations

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

First principles calculations of H-storage in sorption materials

Abhishek Kumar Singh, Boris I. Yakobson

First Principles Computations

First-principles DFT modeling of nuclear fuel materials

X.-Y. Liu, D. A. Andersson, B. P. Uberuaga

First Principles Computations

First-principles models for phase stability and radiation defects in structural materials for future fusion power-plant applications

D. Nguyen-Manh, M. Yu. Lavrentiev, M. Muzyk, S. L. Dudarev

First Principles Computations

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

H. Zhu, C. Tang, L. R. C. Fonseca, R. Ramprasad

First Principles Computations

Growth and interfacial properties of epitaxial oxides on semiconductors: ab initio insights

Kevin F. Garrity, Alexie M. Kolpak, Sohrab Ismail-Beigi

First Principles Computations

DNA sequencing with nanopores from an ab initio perspective

Ralph H. Scheicher, Anton Grigoriev, Rajeev Ahuja

First Principles Computations

Random-phase approximation and its applications in computational chemistry and materials science

Xinguo Ren, Patrick Rinke, Christian Joas, Matthias Scheffler

First Principles Computations

Electron–phonon coupling and charge-transfer excitations in organic systems from many-body perturbation theory

Carina Faber, Ivan Duchemin, Thierry Deutsch, Claudio Attaccalite, Valerio Olevano, Xavier Blase

First Principles Computations

Native point defects in binary InP semiconductors

Rohan Mishra, Oscar D. Restrepo, Ashutosh Kumar, Wolfgang Windl

First Principles Computations

First principles calculations of oxygen vacancy-ordering effects in resistance change memory materials incorporating binary transition metal oxides

Blanka Magyari-Köpe, Seong Geon Park, Hyung-Dong Lee, Yoshio Nishi

First Principles Computations

Properties of amorphous and crystalline titanium dioxide from first principles

Binay Prasai, Bin Cai, M. Kylee Underwood, James P. Lewis, D. A. Drabold

First Principles Computations

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

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

GGA+U method from first principles: application to reduction–oxidation properties in ceria-based oxides

Amra Peles

First Principles Computations

Pressure-dependent electronic properties of MgO polymorphs: a first-principles study of Compton profiles and autocorrelation functions

K. B. Joshi, B. K. Sharma, U. Paliwal, B. Barbiellini

First Principles Computations

First principles investigation of the structure and stability of LiNiO2 doped with Co and Mn

Yongseon Kim

First Principles Computations

Electronic structure of Li2O2 {0001} surfaces

Maxwell D. Radin, Feng Tian, Donald J. Siegel

First Principles Computations

Hydrogen uptake by graphene and nucleation of graphane

Leonidas Tsetseris, Sokrates T. Pantelides

First Principles Computations

Dielectric permittivity of ultrathin PbTiO3 nanowires from first principles

G. Pilania, R. Ramprasad

First Principles Computations

Polarization, piezoelectric properties, and elastic coefficients of In x Ga1−x N solid solutions from first principles

L. Dong, S. P. Alpay

First Principles Computations

Ab initio studies of pristine and oxidized Cu3Au(100) and (111) surfaces

Alexandre A. Leitão, M. Dionízio Moreira, L. G. Dias, Alexander M. Silva, Rodrigo B. Capaz, C. A. Achete

Open Access First Principles Computations

Computing solubility products using ab initio methods

T. Klymko, M. H. F. Sluiter

First Principles Computations

Role of correlation and relativistic effects in MAX phases

Weiwei Sun, Wei Luo, Rajeev Ahuja

First Principles Computations

Effects of pressure and vibration on the thermal decomposition of cubic Ti1-x Al x N, Ti1-x Zr x N, and Zr1-x Al x N coatings: a first-principles study

Aijun Wang, Shun-Li Shang, Yong Du, Li Chen, Jianchuan Wang, Zi-Kui Liu

First Principles Computations

Ab initio molecular dynamics simulation of binary Ni62.5Nb37.5 bulk metallic glass: validation of the cluster-plus-glue-atom model

Hua Tian, Hong Liu, Chong Zhang, Jijun Zhao, Chuang Dong, Bin Wen

First Principles Computations

Amorphous structure melt-quenched from defective Ge2Sb2Te5

Zhimei Sun

First Principles Computations

Evolution of atomic and electronic structure of magnetic Gd-doped gold clusters

Prashant P. Shinde, Brahm Deo Yadav, Vijay Kumar

First Principles Computations

Effects of temperature and ferromagnetism on the γ-Ni/γ′-Ni3Al interfacial free energy from first principles calculations

Zugang Mao, Christopher Booth-Morrison, Elizaveta Plotnikov, David N. Seidman

First Principles Computations

First-principles study of CaCu3B4O12 (B=Co, Rh, Ir)

Swarnakamal Mukherjee, Soumyajit Sarkar, T. Saha-Dasgupta

First Principles Computations

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

Tracing magnetism and pairing in FeTe-based systems

K. Palandage, G. W. Fernando, Kun Fang, A. N. Kocharian

First Principles Computations

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

A QM/MM approach for the study of monolayer-protected gold clusters

Sandipan Banerjee, John A. Montgomery Jr., José A. Gascón

First Principles Computations

Critical assessment of UO2 classical potentials for thermal conductivity calculations

Aleksandr Chernatynskiy, Charles Flint, Susan B. Sinnott, Simon R. Phillpot

First Principles Computations

MQSPR modeling in materials informatics: a way to shorten design cycles?

N. Sukumar, Michael Krein, Qiong Luo, Curt Breneman

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Journal of Materials Science

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