Successful and unsuccessful stories of first-principles calculations for transition-metal oxides

Journal of Physics and Chemistry of Solids ◽

10.1016/s0022-3697(02)00161-0 ◽

2002 ◽

Vol 63 (6-8) ◽

pp. 907-912 ◽

Author(s):

K Terakura ◽

Z Fang ◽

J Kanamori

Keyword(s):

Transition Metal ◽

Metal Oxides ◽

Transition Metal Oxides ◽

First Principles ◽

First Principles Calculations

Download Full-text

First-Principles Calculations on Defect Chemistry in Layered Lithium Transition-Metal Oxides

ECS Meeting Abstracts ◽

10.1149/ma2012-02/8/630 ◽

2012 ◽

Keyword(s):

Transition Metal ◽

Metal Oxides ◽

Transition Metal Oxides ◽

First Principles ◽

Defect Chemistry ◽

First Principles Calculations

Download Full-text

Calibrating transition-metal energy levels and oxygen bands in first-principles calculations: Accurate prediction of redox potentials and charge transfer in lithium transition-metal oxides

Physical Review B ◽

10.1103/physrevb.92.115118 ◽

2015 ◽

Vol 92 (11) ◽

Author(s):

Dong-Hwa Seo ◽

Alexander Urban ◽

Gerbrand Ceder

Keyword(s):

Charge Transfer ◽

Transition Metal ◽

Metal Oxides ◽

Transition Metal Oxides ◽

First Principles ◽

Energy Levels ◽

Accurate Prediction ◽

Redox Potentials ◽

First Principles Calculations

Download Full-text

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

Journal of Materials Science ◽

10.1007/s10853-012-6638-1 ◽

2012 ◽

Vol 47 (21) ◽

pp. 7498-7514 ◽

Author(s):

Blanka Magyari-Köpe ◽

Seong Geon Park ◽

Hyung-Dong Lee ◽

Yoshio Nishi

Keyword(s):

Transition Metal ◽

Oxygen Vacancy ◽

Metal Oxides ◽

Transition Metal Oxides ◽

First Principles ◽

First Principles Calculations ◽

Resistance Change ◽

Ordering Effects ◽

Vacancy Ordering ◽

Download Full-text

Electrical conductivity in oxygen-deficient phases of transition metal oxides from first-principles calculations.

10.2172/1096251 ◽

2013 ◽

Author(s):

Robert Bondi ◽

Michael Desjarlais ◽

Aidan Thompson ◽

Geoffrey Brennecka ◽

Matthew Marinella

Keyword(s):

Electrical Conductivity ◽

Transition Metal ◽

Metal Oxides ◽

Transition Metal Oxides ◽

First Principles ◽

First Principles Calculations

Download Full-text

Lessons learned from first-principles calculations of transition metal oxides

The Journal of Chemical Physics ◽

10.1063/5.0050353 ◽

2021 ◽

Vol 154 (17) ◽

pp. 174704

Author(s):

Hien Vo ◽

Shenli Zhang ◽

Wennie Wang ◽

Giulia Galli

Keyword(s):

Transition Metal ◽

Metal Oxides ◽

Transition Metal Oxides ◽

First Principles ◽

Lessons Learned ◽

First Principles Calculations

Download Full-text

High temperature defect chemistry in layered lithium transition-metal oxides based on first-principles calculations

Journal of Power Sources ◽

10.1016/j.jpowsour.2012.12.127 ◽

2013 ◽

Vol 244 ◽

pp. 592-596 ◽

Author(s):

Yukinori Koyama ◽

Hajime Arai ◽

Isao Tanaka ◽

Yoshiharu Uchimoto ◽

Zempachi Ogumi

Keyword(s):

High Temperature ◽

Transition Metal ◽

Metal Oxides ◽

Transition Metal Oxides ◽

First Principles ◽

Defect Chemistry ◽

First Principles Calculations

Download Full-text

Present Status of the First-Principles Electronic Structure Calculations for the Strongly Correlated Transition-Metal Oxides

Springer Series in Solid-State Sciences - Physics and Chemistry of Transition Metal Oxides ◽

10.1007/978-3-642-60041-8_4 ◽

1999 ◽

pp. 34-44

Author(s):

Kiyoyuki Terakura ◽

Zhong Fang ◽

Igor V. Solovyev

Keyword(s):

Electronic Structure ◽

Transition Metal ◽

Metal Oxides ◽

Transition Metal Oxides ◽

First Principles ◽

Present Status ◽

Electronic Structure Calculations ◽

Strongly Correlated ◽

Structure Calculations

Download Full-text

First Principles Study of the Factors Affecting Li Mobility in Layered Lithium Transition Metal Oxides

ECS Meeting Abstracts ◽

10.1149/ma2005-02/4/236 ◽

2005 ◽

Keyword(s):

Transition Metal ◽

Metal Oxides ◽

Transition Metal Oxides ◽

First Principles ◽

Factors Affecting ◽

First Principles Study

Download Full-text

Phase diagrams of lithium transition metal oxides: investigations from first principles

Electrochimica Acta ◽

10.1016/s0013-4686(99)00199-1 ◽

1999 ◽

Vol 45 (1-2) ◽

pp. 131-150 ◽

Author(s):

Gerbrand Ceder ◽

Anton Van der Ven

Keyword(s):

Transition Metal ◽

Metal Oxides ◽

Phase Diagrams ◽

Transition Metal Oxides ◽

First Principles

Download Full-text

First-Principles Study of the Electronic and Dielectric Properties of Group IVB Transition Metal Oxides and Silicates.

ECS Meeting Abstracts ◽

10.1149/ma2007-02/20/1118 ◽

2007 ◽

Keyword(s):

Dielectric Properties ◽

Transition Metal ◽

Metal Oxides ◽

Transition Metal Oxides ◽

First Principles ◽

First Principles Study

Download Full-text