First-principles study of the charge ordered phase in 
κ−D3(Cat-EDT-TTF/ST)2
: Stability of 
π
-electron deuterium coupled ordering in hydrogen-bonded molecular conductors

Takao Tsumuraya; Hitoshi Seo; Tsuyoshi Miyazaki

doi:10.1103/physrevb.101.045114

First-principles study of the charge ordered phase in κ−D3(Cat-EDT-TTF/ST)2 : Stability of π -electron deuterium coupled ordering in hydrogen-bonded molecular conductors

Physical Review B ◽

10.1103/physrevb.101.045114 ◽

2020 ◽

Vol 101 (4) ◽

Author(s):

Takao Tsumuraya ◽

Hitoshi Seo ◽

Tsuyoshi Miyazaki

Keyword(s):

First Principles ◽

Molecular Conductors ◽

First Principles Study ◽

Hydrogen Bonded

Download Full-text

First principles study of isotope effect in hydrogen-bonded K3H(SO4)2: I — stable structures

Materials Science and Engineering B ◽

10.1016/s0921-5107(00)00539-0 ◽

2001 ◽

Vol 79 (1) ◽

pp. 31-44 ◽

Cited By ~ 7

Author(s):

Yuji Suwa ◽

Jun Yamauchi ◽

Hiroyuki Kageshima ◽

Shinji Tsuneyuki

Keyword(s):

Isotope Effect ◽

First Principles ◽

First Principles Study ◽

Stable Structures ◽

Hydrogen Bonded

Download Full-text

Origin of the ferroelectricity in hydrogen-bonded ferroelectrics [MIICl3(H-MPPA)] (M=Co and Zn) from first-principles study

Solid State Communications ◽

10.1016/j.ssc.2014.01.007 ◽

2014 ◽

Vol 185 ◽

pp. 47-51

Author(s):

J. Zhang ◽

Y.S. Wang ◽

B. Xu ◽

K.L. Yao

Keyword(s):

First Principles ◽

First Principles Study ◽

Hydrogen Bonded

Download Full-text

First-principles study of hydrogen-bonded molecular conductorκ−H3(Cat−EDT−TTF/ST)2

Physical Review B ◽

10.1103/physrevb.92.035102 ◽

2015 ◽

Vol 92 (3) ◽

Cited By ~ 13

Author(s):

Takao Tsumuraya ◽

Hitoshi Seo ◽

Reizo Kato ◽

Tsuyoshi Miyazaki

Keyword(s):

First Principles ◽

First Principles Study ◽

Hydrogen Bonded

Download Full-text

First principles study of photostability within hydrogen-bonded amino acids

Physical Chemistry Chemical Physics ◽

10.1039/c0cp02554b ◽

2011 ◽

Vol 13 (17) ◽

pp. 7805 ◽

Cited By ~ 5

Author(s):

Marco Marazzi ◽

Unai Sancho ◽

Obis Castaño ◽

Luis Manuel Frutos

Keyword(s):

Amino Acids ◽

First Principles ◽

First Principles Study ◽

Hydrogen Bonded

Download Full-text

Stoructural science and various functions in hydorogen-bond materials. First Principles Study of Isotope Effect in Hydrogen-Bonded Materials.

Nihon Kessho Gakkaishi ◽

10.5940/jcrsj.40.77 ◽

1998 ◽

Vol 40 (1) ◽

pp. 77-82

Author(s):

Yuji SUWA

Keyword(s):

Isotope Effect ◽

First Principles ◽

Bonded Materials ◽

First Principles Study ◽

Hydrogen Bonded

Download Full-text

First principles study of isotope effect in hydrogen-bonded K3H(SO4):

Materials Science and Engineering B ◽

10.1016/s0921-5107(00)00540-7 ◽

2001 ◽

Vol 79 (2) ◽

pp. 98-112 ◽

Cited By ~ 6

Author(s):

Yuji Suwa ◽

Jun Yamauchi ◽

Hiroyuki Kageshima ◽

Shinji Tsuneyuki

Keyword(s):

Isotope Effect ◽

First Principles ◽

First Principles Study ◽

Hydrogen Bonded

Download Full-text

FIRST-PRINCIPLES STUDY OF MAGNETISM AND HALF-METALLIC PROPERTIES OF THE D0 QUATERNARY HEUSLER ALLOYS BANYO (Y = K, RB AND CS)

Письма в Журнал экспериментальной и теоретической физики ◽

10.31857/s123456782012006x ◽

2020 ◽

Vol 111 (11-12(6)) ◽

pp. 819-819

Author(s):

S. BENATMANE ◽

S. CHERID

Keyword(s):

First Principles ◽

Heusler Alloys ◽

Half Metallic ◽

First Principles Study ◽

Quaternary Heusler Alloys

Download Full-text

INSIGHT INTO STRUCTURAL, ELECTRONIC, MAGNETIC AND ELASTIC PROPERTIES OF FULL-HEUSLER ALLOYS CO2YPB (Y = TI, V, FE AND MO): A ﬁRST-PRINCIPLES STUDY

Письма в Журнал экспериментальной и теоретической физики ◽

10.31857/s123456782017005x ◽

2020 ◽

Vol 112 (5-6(9)) ◽

pp. 312-312

Author(s):

A. ZITOUNI ◽

G. REMIL ◽

B. BOUADJEMI ◽

W. BENSTAALI ◽

T. LANTRI ◽

...

Keyword(s):

Elastic Properties ◽

First Principles ◽

Heusler Alloys ◽

First Principles Study ◽

Full Heusler ◽

Full Heusler Alloys ◽

Insight Into

Download Full-text

First-Principles Study of Mn-rich Ni-Mn-Ga Alloys: Effect of Disorder on Martensitic Transformation

Shape Memory Alloys ◽

10.21741/9781644900017-22 ◽

2018 ◽

Keyword(s):

Martensitic Transformation ◽

First Principles ◽

First Principles Study ◽

Effect Of Disorder

Download Full-text

Strain tuned high thermal conductivity in boron phosphide at nanometer length scales – a first-principles study

Physical Chemistry Chemical Physics ◽

10.1039/d0cp03690k ◽

2020 ◽

Vol 22 (36) ◽

pp. 20914-20921 ◽

Cited By ~ 1

Author(s):

Rajmohan Muthaiah ◽

Jivtesh Garg

Keyword(s):

Thermal Conductivity ◽

First Principles ◽

High Thermal Conductivity ◽

Biaxial Strain ◽

Length Scales ◽

First Principles Study ◽

Boron Phosphide

We report novel pathways to significantly enhance the thermal conductivity at nanometer length scales in boron phosphide through biaxial strain.

Download Full-text