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Search Publications by: Benjamin P Burton (Fed)

Displaying 26 - 50 of 86

The Effect of Nearest Neighbor [Pb-O] Divacancy Pairs on the Ferroelectric-Relaxor Transition in Nano-Ordered Pb(Sc1/2Nb1/2)O3

April 1, 2008

Author(s)

Benjamin P. Burton, Silvia Tinte, Eric J. Cockayne, U V. Waghmare

First Principles Phase Diagram Calculations for the Systems NaNbO3-KNbO3: Can Spinodal Decomposition Generate Relaxor Ferroelectricity?

August 1, 2007

Author(s)

Benjamin P. Burton, Takeshi Nishimatsu

Activity-composition relations in the system CaCO3-MgCO3 predicted from static structure energy calculations and Monte Carlo simulations

February 15, 2007

Author(s)

V L. Vinograd, Benjamin P. Burton, John D. Gale, N L. Allan, B Winkler

Effects of Vacancies on Properties of Relaxor Ferroelectrics: A First-Principles Study

February 13, 2007

Author(s)

L Bellaiche, Jorge Iniguez, Eric J. Cockayne, Benjamin P. Burton

A first-principles-based model is developed to investigate the influence of lead vacancies on the properties of relaxor ferroelectric Pb(Sc1/2Nb1/2)O3 (PSN). Lead vacancies generate large, inhomogeneous, electric fields that reduce barriers between energy

Effects of Vacancies on the Properties of Disordered Ferroelectrics: A First-Principles Study

January 1, 2007

Author(s)

L Bellaiche, Jorge Iniguez, Eric J. Cockayne, Benjamin P. Burton

First Principles Phase Diagram Calculations for the Wurtzite-Structure Systems A1N-GaN, A1N-InN and GAN-InN

December 1, 2006

Author(s)

Benjamin P. Burton, A Walle, Ursula R. Kattner

First Principles Phase Diagram Calculations for the Wurtzite-Structure Systems AlN-GaN, AlN-InN and GaN-InN

December 1, 2006

Author(s)

A Van de Walle, Benjamin P. Burton, Ursula R. Kattner

Because of their wide direct band-gaps, and excellent mechanical properties [1], wurtzite structure AlN (6.28 eV, [2]), GaN (3.5 eV, [3]) and InN (1.89 eV [4], 0.7 eV [5]) are widely used as components of light emitting diodes. Alloying, is used to tune

Origin of the Relaxtor State in Pb(BxB'1-x)O3 Perovskites

September 29, 2006

Author(s)

Silvia Tinte, Benjamin P. Burton, Eric J. Cockayne, U V. Waghmare

First Principles Based Simulations of Relaxor Ferroelectrics

February 1, 2006

Author(s)

Benjamin P. Burton, Eric J. Cockayne, Silvia Tinte, U V. Waghmare

First Principles Phase Diagram Calculations for the System NaCl-KCL: the role of excess vibrational entropy

January 31, 2006

Author(s)

Benjamin P. Burton, A Walle

First Principles Based Simulations of Relaxor Ferroelectrics

January 16, 2006

Author(s)

Benjamin P. Burton, Eric J. Cockayne, Silvia Tinte, U Waghmare

The phenomenology of Pb(B,B$ {\prime}$)O$_{3}$, perovskite based relaxor ferroelectrics is reviewed, with emphasis on the relationship between chemical short-range order and the formation of polar nanoregions in the temperature range between the freezing

First Principles Phase Diagram Calculations for the System NaCl-KCL: The Role of Excess Vibrational Entropy

January 16, 2006

Author(s)

Benjamin P. Burton, A Van de Walle

First principles phase diagram calculations were performed for the system NaCl-KCL. Planewave pseudopotential calculations of formation energies were used as a basis for fitting cluster expansion Hamiltonians, both with-and without an approximation for the

Chemical, Magnetic and Charge Ordering in the System Hematite-Ilmenite, Fe2O3-FeTiO3

January 17, 2005

Author(s)

Benjamin P. Burton, Anne M. Chaka, D J. Singh