A. Karttunen

activity

20142020

most citedAb initio study on lattice thermal conductivity of Cu

_{2}

O using GGA and hybrid density functional methods

58 citations · 159 across the 6 of their papers we have counts for

collaborators

Showing cond-mat.mtrl-sciShow all

5 papers · 1 filter

cond-mat.mtrl-sci2020★ 38 cited

Electronic Band Structures of Pristine and Chemically Modified Cellulose Allomorphs

Divya Srivastava, Mikhail S. Kuklin, Jouni Ahopelto +1

We have investigated the structural properties, vibrational spectra, and electronic band structures of crystalline cellulose allomorphs and chemically modified cellulose with quant…

cond-mat.mtrl-sci2017★ 58 cited

Ab initio study on lattice thermal conductivity of Cu $_{2}$ O using GGA and hybrid density functional methods

J. Linnera, A. J. Karttunen

Lattice thermal conductivity of Cu $_{2}$ O was studied using ab initio density functional methods. The performance of generalized gradient approximation, GGA-PBE, and PBE0 exchange-co…

cond-mat.mtrl-sci2016★ 11 cited

Ab initio computational study on the lattice thermal conductivity of Zintl clathrates [Si $_{19}$ P $_{4}$ ]Cl $_{4}$ and Na $_{4}$ [Al $_{4}$ Si $_{19}$ ]

Ville J. Härkönen, Antti J. Karttunen

The lattice thermal conductivity of silicon clathrate framework Si $_{23}$ and two Zintl clathrates, [Si $_{19}$ P $_{4}$ ]Cl $_{4}$ and Na $_{4}$ [Al $_{4}$ Si $_{19}$ ], is investigated by u…

cond-mat.mtrl-sci2015★ 21 cited

Ab initio studies on the lattice thermal conductivity of silicon clathrate frameworks II and VIII

Ville J. Härkönen, Antti J. Karttunen

The lattice thermal conductivities of silicon clathrate frameworks II and VIII are investigated by using ab initio lattice dynamics and iterative solution of the linearized Boltzma…

cond-mat.mtrl-sci2014★ 31 cited

Ab initio lattice dynamical studies of silicon clathrate frameworks and their negative thermal expansion

Ville J. Härkönen, Antti J. Karttunen

The thermal and lattice dynamical properties of seven silicon clathrate framework structures are investigated with ab initio density functional methods (frameworks I, II, IV, V, VI…

Electronic Band Structures of Pristine and Chemically Modified Cellulose Allomorphs

Ab initio study on lattice thermal conductivity of Cu2​O using GGA and hybrid density functional methods

Ab initio computational study on the lattice thermal conductivity of Zintl clathrates [Si19​P4​]Cl4​ and Na4​[Al4​Si19​]

Ab initio studies on the lattice thermal conductivity of silicon clathrate frameworks II and VIII

Ab initio lattice dynamical studies of silicon clathrate frameworks and their negative thermal expansion

Ab initio study on lattice thermal conductivity of Cu $_{2}$ O using GGA and hybrid density functional methods

Ab initio computational study on the lattice thermal conductivity of Zintl clathrates [Si $_{19}$ P $_{4}$ ]Cl $_{4}$ and Na $_{4}$ [Al $_{4}$ Si $_{19}$ ]