T. Miyazaki

activity

19972026

most citedO(N) methods in electronic structure calculations

537 citations · 2.1k across the 37 of their papers we have counts for

collaborators

Showing cond-mat.str-elShow all

5 papers · 1 filter

cond-mat.str-el2019★ 8 cited

First-principles study of the charge ordered phase in $κ$ -D $_{3}$ (Cat-EDT-TTF/ST) $_{2}$ : Stability of $π$ -electron deuterium coupled ordering in hydrogen-bonded molecular conductors

Takao Tsumuraya, Hitoshi Seo, Tsuyoshi Miyazaki

We study the electronic and structural properties of the low-temperature ordered phase of hydrogen-bonded molecular conductors, $κ$ -D $_{3}$ (Cat-EDT-TTF) $_{2}$ and its selenium-substitu…

cond-mat.str-el2014★ 12 cited

Fragment Model Study of Molecular Multi-Orbital System $X$ [Pd(dmit) $_{2}$ ] $_{2}$

Hitoshi Seo, Takao Tsumuraya, Masahisa Tsuchiizu +2

Electronic properties of quasi-two-dimensional molecular conductors $X$ [Pd(dmit) $_{2}$ ] $_{2}$ are studied theoretically. We construct an effective model based on the fragment molecular…

cond-mat.str-el2014★ 14 cited

First-principles study of hydrogen-bonded molecular conductor $κ$ -H $_{3}$ (Cat-EDT-TTF/ST) $_{2}$

Takao Tsumuraya, Hitoshi Seo, Reizo Kato +1

We theoretically study hydrogen-bonded molecular conductors synthesized recently, $κ$ -H $_{3}$ (Cat-EDT-TTF) $_{2}$ and its diselena analog, $κ$ -H $_{3}$ (Cat-EDT-ST) $_{2}$ , by first-principles…

cond-mat.str-el2013★ 32 cited

Cation Dependence of the Electronic States in Molecular Triangular Lattice System β'-X[Pd(dmit)_2]_2: A First-principles study

Takao Tsumuraya, Hitoshi Seo, Masahisa Tsuchiizu +2

The electronic structure of an isostructural series of molecular conductors, β'-X[Pd(dmit)_2]_2 is systematically studied by a first-principles method based on the density-function…

cond-mat.str-el2006★ 139 cited

First-Principles Study of Electronic Structure in $α$ -(BEDT-TTF) $_{2}$ I $_{3}$ at Ambient Pressure and with Uniaxial Strain

Hiori Kino, Tsuyoshi Miyazaki

Within the framework of the density functional theory, we calculate the electronic structure of $α$ -(BEDT-TTF) $_{2}$ I $_{3}$ at 8K and room temperature at ambient pressure and with unia…

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

Fragment Model Study of Molecular Multi-Orbital System X[Pd(dmit)2​]2​

First-principles study of hydrogen-bonded molecular conductor κ-H3​(Cat-EDT-TTF/ST)2​

Cation Dependence of the Electronic States in Molecular Triangular Lattice System β'-X[Pd(dmit)_2]_2: A First-principles study

First-Principles Study of Electronic Structure in α-(BEDT-TTF)2​I3​ at Ambient Pressure and with Uniaxial Strain

First-principles study of the charge ordered phase in $κ$ -D $_{3}$ (Cat-EDT-TTF/ST) $_{2}$ : Stability of $π$ -electron deuterium coupled ordering in hydrogen-bonded molecular conductors

Fragment Model Study of Molecular Multi-Orbital System $X$ [Pd(dmit) $_{2}$ ] $_{2}$

First-principles study of hydrogen-bonded molecular conductor $κ$ -H $_{3}$ (Cat-EDT-TTF/ST) $_{2}$

First-Principles Study of Electronic Structure in $α$ -(BEDT-TTF) $_{2}$ I $_{3}$ at Ambient Pressure and with Uniaxial Strain