Status in Calculating Electronic Excited States in Transition Metal Oxides from First Principles

Topics in Current Chemistry - First Principles Approaches to Spectroscopic Properties of Complex Materials ◽

10.1007/128_2013_503 ◽

2014 ◽

pp. 47-98 ◽

Cited By ~ 12

Author(s):

Leah Isseroff Bendavid ◽

Emily Ann Carter

Keyword(s):

Transition Metal ◽

Metal Oxides ◽

Excited States ◽

Transition Metal Oxides ◽

First Principles ◽

Electronic Excited States

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 ◽

Cited By ~ 128

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 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) ◽

Cited By ~ 80

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 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

Excited States of Transition Metal Oxides

Excited States in Quantum Chemistry ◽

10.1007/978-94-009-9902-2_19 ◽

1978 ◽

pp. 471-493 ◽

Cited By ~ 2

Author(s):

A. Barry Kunz

Keyword(s):

Transition Metal ◽

Metal Oxides ◽

Excited States ◽

Transition Metal Oxides

Download Full-text

First Principles Study on Factors Affecting Li Mobility in Spinel Lithium Transition Metal Oxides

ECS Meeting Abstracts ◽

10.1149/ma2008-02/12/1212 ◽

2008 ◽

Keyword(s):

Transition Metal ◽

Metal Oxides ◽

Transition Metal Oxides ◽

First Principles ◽

Factors Affecting ◽

First Principles Study

Download Full-text

Monolayer Transition Metal Oxides (MTMOs): CoO, FeO and NiO—A First Principles Study

10.1007/978-981-16-5971-3_7 ◽

2021 ◽

pp. 59-70

Author(s):

Sanju Meena ◽

Jyotika Jogi

Keyword(s):

Transition Metal ◽

Metal Oxides ◽

Transition Metal Oxides ◽

First Principles ◽

First Principles Study

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 ◽

Cited By ~ 69

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 ◽

Change Memory

Download Full-text